CID 49768153

1-adamantoyl-arg-val-leu-nphe-glu-ala-nle-nh2

Structural Information

Molecular Formula
C51H80N12O12
SMILES
CCCC[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C23CC4CC(C2)CC(C4)C3
InChI
InChI=1S/C51H80N12O12/c1-7-8-10-35(42(52)66)57-43(67)29(6)56-44(68)37(16-17-40(64)65)58-47(71)39(23-30-12-14-34(15-13-30)63(74)75)59-46(70)38(19-27(2)3)60-48(72)41(28(4)5)62-45(69)36(11-9-18-55-50(53)54)61-49(73)51-24-31-20-32(25-51)22-33(21-31)26-51/h12-15,27-29,31-33,35-39,41H,7-11,16-26H2,1-6H3,(H2,52,66)(H,56,68)(H,57,67)(H,58,71)(H,59,70)(H,60,72)(H,61,73)(H,62,69)(H,64,65)(H4,53,54,55)/t29-,31?,32?,33?,35-,36-,37-,38-,39-,41-,51?/m0/s1
InChIKey
LZUUSVYKVMKFIR-UIYYWYRXSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(adamantane-1-carbonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1052.6018 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1053.6091 272.5
[M+Na]+ 1075.5910 263.4
[M-H]- 1051.5945 277.5
[M+NH4]+ 1070.6356 273.9
[M+K]+ 1091.5650 267.7
[M+H-H2O]+ 1035.5991 253.9
[M+HCOO]- 1097.6000 274.0
[M+CH3COO]- 1111.6157 276.3
[M+Na-2H]- 1073.5765 325.5
[M]+ 1052.6013 315.3
[M]- 1052.6023 315.3
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.