CID 507492

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

Structural Information

Molecular Formula
C29H37ClN4O6S
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)C2=CC=CC=C2
InChI
InChI=1S/C29H37ClN4O6S/c1-18(2)16-23(29(40)34-24(17-41)27(38)31-15-14-19-8-6-7-11-21(19)30)33-28(39)22(12-13-25(35)36)32-26(37)20-9-4-3-5-10-20/h3-11,18,22-24,41H,12-17H2,1-2H3,(H,31,38)(H,32,37)(H,33,39)(H,34,40)(H,35,36)/t22-,23-,24-/m0/s1
InChIKey
PIUUMAWGJICVCH-HJOGWXRNSA-N
Compound name
(4S)-4-benzamido-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.2122 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.21948 241.4
[M+Na]+ 627.20142 236.4
[M-H]- 603.20492 243.9
[M+NH4]+ 622.24602 241.7
[M+K]+ 643.17536 234.0
[M+H-H2O]+ 587.20946 232.7
[M+HCOO]- 649.21040 247.0
[M+CH3COO]- 663.22605 266.3
[M+Na-2H]- 625.18687 233.4
[M]+ 604.21165 245.5
[M]- 604.21275 245.5
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.