CID 487426

(2s)-2-[[(2s)-4-amino-2-[[15-[[(1s)-1-[[(1s)-1-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-hydroxy-propyl]amino]-15-oxo-pentadecanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C47H71N7O10
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](C(C)O)NC(=O)CCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C47H71N7O10/c1-31(2)27-36(44(60)51-35(43(49)59)28-33-21-15-13-16-22-33)52-46(62)42(32(3)55)54-41(58)26-20-12-10-8-6-4-5-7-9-11-19-25-40(57)50-37(30-39(48)56)45(61)53-38(47(63)64)29-34-23-17-14-18-24-34/h13-18,21-24,31-32,35-38,42,55H,4-12,19-20,25-30H2,1-3H3,(H2,48,56)(H2,49,59)(H,50,57)(H,51,60)(H,52,62)(H,53,61)(H,54,58)(H,63,64)/t32?,35-,36-,37-,38-,42-/m0/s1
InChIKey
JMGGSCRHCSZSAG-OFCZGOTQSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[15-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-15-oxopentadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

893.52625 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.53353 295.8
[M+Na]+ 916.51547 294.2
[M-H]- 892.51897 301.5
[M+NH4]+ 911.56007 298.5
[M+K]+ 932.48941 288.5
[M+H-H2O]+ 876.52351 271.9
[M+HCOO]- 938.52445 298.4
[M+CH3COO]- 952.54010 328.7
[M+Na-2H]- 914.50092 335.1
[M]+ 893.52570 337.7
[M]- 893.52680 337.7
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.