CID 507513

L-cysteinamide, n-(3-thienylacetyl)-l-a-glutamyl-l-leucyl-n1-[2-(2-chlorophenyl)ethyl]-

Structural Information

Molecular Formula
C28H37ClN4O6S2
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=CC=C1Cl)NC(=O)[C@H](CCC(=O)O)NC(=O)CC2=CSC=C2
InChI
InChI=1S/C28H37ClN4O6S2/c1-17(2)13-22(28(39)33-23(15-40)26(37)30-11-9-19-5-3-4-6-20(19)29)32-27(38)21(7-8-25(35)36)31-24(34)14-18-10-12-41-16-18/h3-6,10,12,16-17,21-23,40H,7-9,11,13-15H2,1-2H3,(H,30,37)(H,31,34)(H,32,38)(H,33,39)(H,35,36)/t21-,22-,23-/m0/s1
InChIKey
OFSYKSRUCMVRHP-VABKMULXSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[(2-thiophen-3-ylacetyl)amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.1843 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.19158 244.7
[M+Na]+ 647.17352 239.2
[M-H]- 623.17702 246.9
[M+NH4]+ 642.21812 246.2
[M+K]+ 663.14746 235.6
[M+H-H2O]+ 607.18156 237.1
[M+HCOO]- 669.18250 245.6
[M+CH3COO]- 683.19815 265.7
[M+Na-2H]- 645.15897 236.6
[M]+ 624.18375 249.9
[M]- 624.18485 249.9
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.