CID 172915694

Pegulicianine

Structural Information

Molecular Formula
C121H157N17O23S4
SMILES
CCCCNC(=O)CCCCCN1C(=O)CC(C1=O)SC[C@@H](C(=O)N)NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)CCCCC[N+]2=C(C(C3=C2C=CC(=C3)S(=O)(=O)O)(C)C)/C=C/C=C/C=C\4/C(C5=C(C4(C)C)C=C(C=C5)S(=O)(=O)O)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)CCCCCNC(=O)C6CCC(CC6)S(=O)(=O)C7=CC=CC=C7C8=C9C=CC(=CC9=[O+]C1=C8C=CC(=C1)N1CCC2=CC=CC=C21)N1CCC2=CC=CC=C21
InChI
InChI=1S/C121H155N17O23S4/c1-7-9-58-125-106(139)41-18-13-29-64-138-112(145)74-103(118(138)150)162-78-97(114(122)146)133-111(144)77-160-69-68-159-67-62-128-116(148)95(35-25-27-59-126-107(140)42-17-12-28-63-137-100-55-51-86(165(156,157)158)73-94(100)121(5,6)105(137)40-15-10-14-34-92-87(8-2)88-54-50-85(164(153,154)155)72-93(88)120(92,3)4)134-117(149)96(36-30-61-129-119(123)124)132-110(143)76-131-109(142)75-130-108(141)43-16-11-26-60-127-115(147)81-44-48-84(49-45-81)163(151,152)104-39-24-21-33-91(104)113-89-52-46-82(135-65-56-79-31-19-22-37-98(79)135)70-101(89)161-102-71-83(47-53-90(102)113)136-66-57-80-32-20-23-38-99(80)136/h10,14-15,19-24,31-34,37-40,46-47,50-55,70-73,81,84,87,95-97,103H,7-9,11-13,16-18,25-30,35-36,41-45,48-49,56-69,74-78H2,1-6H3,(H15-2,122,123,124,125,126,127,128,129,130,131,132,133,134,139,140,141,142,143,144,146,147,148,149,153,154,155,156,157,158)/p+2/b14-10+,40-15+,92-34-/t81?,84?,87?,95-,96-,97-,103?/m0/s1
InChIKey
JUYCICYAFCLDNR-HEKFMZSQSA-P
Compound name
1-[6-[[(5S)-6-[2-[2-[2-[[(2R)-1-amino-3-[1-[6-(butylamino)-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-[[(2S)-2-[[2-[[2-[6-[[4-[2-[3,6-bis(2,3-dihydroindol-1-yl)xanthen-10-ium-9-yl]phenyl]sulfonylcyclohexanecarbonyl]amino]hexanoylamino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfo-1H-inden-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2344.052 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2345.0593 382.2
[M+Na]+ 2367.0412 391.3
[M-H]- 2343.0447 391.1
[M+NH4]+ 2362.0858 388.3
[M+K]+ 2383.0152 387.6
[M+H-H2O]+ 2327.0493 367.0
[M+HCOO]- 2389.0502 385.3
[M+CH3COO]- 2403.0659 383.9
[M+Na-2H]- 2365.0267 416.5
[M]+ 2344.0515 424.4
[M]- 2344.0525 424.4
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.