CID 16133676

Llkkvlkaaakaalnavlvgana

Structural Information

Molecular Formula
C103H187N29O26
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N
InChI
InChI=1S/C103H187N29O26/c1-49(2)41-65(108)89(143)126-71(43-51(5)6)96(150)123-68(35-27-31-39-106)92(146)121-69(36-28-32-40-107)93(147)132-81(56(15)16)102(156)128-72(44-52(7)8)97(151)122-67(34-26-30-38-105)91(145)117-59(19)83(137)113-58(18)82(136)114-61(21)86(140)120-66(33-25-29-37-104)90(144)116-60(20)84(138)115-62(22)87(141)124-70(42-50(3)4)98(152)127-75(47-77(110)134)94(148)118-63(23)88(142)130-80(55(13)14)101(155)129-73(45-53(9)10)99(153)131-79(54(11)12)100(154)111-48-78(135)112-57(17)85(139)125-74(46-76(109)133)95(149)119-64(24)103(157)158/h49-75,79-81H,25-48,104-108H2,1-24H3,(H2,109,133)(H2,110,134)(H,111,154)(H,112,135)(H,113,137)(H,114,136)(H,115,138)(H,116,144)(H,117,145)(H,118,148)(H,119,149)(H,120,140)(H,121,146)(H,122,151)(H,123,150)(H,124,141)(H,125,139)(H,126,143)(H,127,152)(H,128,156)(H,129,155)(H,130,142)(H,131,153)(H,132,147)(H,157,158)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,79-,80-,81-/m0/s1
InChIKey
AWOFYQXVZPPRME-RSBGAVCJSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

2246.4202 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2247.4275 522.0
[M+Na]+ 2269.4094 495.7
[M-H]- 2245.4129 520.4
[M+NH4]+ 2264.4540 505.7
[M+K]+ 2285.3834 495.3
[M+H-H2O]+ 2229.4175 491.4
[M+HCOO]- 2291.4184 498.2
[M+CH3COO]- 2305.4341 492.6
[M+Na-2H]- 2267.3949 524.3
[M]+ 2246.4197 447.1
[M]- 2246.4207 447.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.