CID 146157323

Ceratotoxin a

Structural Information

Molecular Formula
C135H243N35O32
SMILES
CCC(C)C(C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)O)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(C(C)CC)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(C(C)CC)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C3CCCN3C(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CO)NC(=O)CNC(=O)C(C(C)CC)NC(=O)C(CO)N
InChI
InChI=1S/C135H243N35O32/c1-26-76(15)105(164-116(182)87(142)69-171)127(193)144-68-103(174)153-98(70-172)124(190)148-82(21)112(178)159-94(63-71(5)6)123(189)158-92(49-34-40-58-140)120(186)156-90(47-32-38-56-138)118(184)147-83(22)114(180)160-95(64-72(7)8)132(198)168-60-42-51-99(168)125(191)163-104(75(13)14)129(195)149-84(23)110(176)155-91(48-33-39-57-139)119(185)157-93(50-35-41-59-141)122(188)165-106(77(16)27-2)128(194)143-67-102(173)152-88(45-30-36-54-136)121(187)166-107(78(17)28-3)130(196)151-86(25)115(181)161-96(65-73(9)10)133(199)169-61-43-52-100(169)126(192)167-108(79(18)29-4)131(197)150-85(24)111(177)154-89(46-31-37-55-137)117(183)146-80(19)109(175)145-81(20)113(179)162-97(66-74(11)12)134(200)170-62-44-53-101(170)135(201)202/h71-101,104-108,171-172H,26-70,136-142H2,1-25H3,(H,143,194)(H,144,193)(H,145,175)(H,146,183)(H,147,184)(H,148,190)(H,149,195)(H,150,197)(H,151,196)(H,152,173)(H,153,174)(H,154,177)(H,155,176)(H,156,186)(H,157,185)(H,158,189)(H,159,178)(H,160,180)(H,161,181)(H,162,179)(H,163,191)(H,164,182)(H,165,188)(H,166,187)(H,167,192)(H,201,202)
InChIKey
KQXGJUOSTKVDEE-UHFFFAOYSA-N
Compound name
1-[2-[2-[2-[[6-amino-2-[2-[[2-[[1-[2-[2-[[2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[2-[[2-[[1-[2-[2-[[6-amino-2-[[6-amino-2-[[2-[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoylamino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]propanoylamino]hexanoyl]amino]propanoylamino]propanoylamino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2866.8464 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2867.8537 520.0
[M+Na]+ 2889.8356 497.1
[M-H]- 2865.8391 515.8
[M+NH4]+ 2884.8802 503.7
[M+K]+ 2905.8096 496.2
[M+H-H2O]+ 2849.8437 493.7
[M+HCOO]- 2911.8446 495.8
[M+CH3COO]- 2925.8603 489.8
[M+Na-2H]- 2887.8211 511.0
[M]+ 2866.8459 442.6
[M]- 2866.8469 442.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.