CID 507519

L-cysteinamide, n-(1-oxo-4-pentenyl)-l-a-glutamyl-l-leucyl-n1-[2-(2-chlorophenyl)ethyl]-

Structural Information

Molecular Formula
C27H39ClN4O6S
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)CCC=C
InChI
InChI=1S/C27H39ClN4O6S/c1-4-5-10-23(33)30-20(11-12-24(34)35)26(37)31-21(15-17(2)3)27(38)32-22(16-39)25(36)29-14-13-18-8-6-7-9-19(18)28/h4,6-9,17,20-22,39H,1,5,10-16H2,2-3H3,(H,29,36)(H,30,33)(H,31,37)(H,32,38)(H,34,35)/t20-,21-,22-/m0/s1
InChIKey
GDDXNVGCBQBVOC-FKBYEOEOSA-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-(pent-4-enoylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.2279 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.23518 239.4
[M+Na]+ 605.21712 234.7
[M-H]- 581.22062 244.0
[M+NH4]+ 600.26172 245.2
[M+K]+ 621.19106 231.6
[M+H-H2O]+ 565.22516 231.4
[M+HCOO]- 627.22610 226.7
[M+CH3COO]- 641.24175 263.7
[M+Na-2H]- 603.20257 229.0
[M]+ 582.22735 244.1
[M]- 582.22845 244.1
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.