CID 507497

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

Structural Information

Molecular Formula
C29H36BrClN4O6S
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)Br
InChI
InChI=1S/C29H36BrClN4O6S/c1-17(2)14-23(29(41)35-24(16-42)27(39)32-13-12-18-6-3-4-9-21(18)31)34-28(40)22(10-11-25(36)37)33-26(38)19-7-5-8-20(30)15-19/h3-9,15,17,22-24,42H,10-14,16H2,1-2H3,(H,32,39)(H,33,38)(H,34,40)(H,35,41)(H,36,37)/t22-,23-,24-/m0/s1
InChIKey
UFDHJRUTXJPFPU-HJOGWXRNSA-N
Compound name
(4S)-4-[(3-bromobenzoyl)amino]-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

682.12274 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.13002 237.7
[M+Na]+ 705.11196 236.0
[M-H]- 681.11546 242.1
[M+NH4]+ 700.15656 239.2
[M+K]+ 721.08590 224.2
[M+H-H2O]+ 665.12000 233.1
[M+HCOO]- 727.12094 241.2
[M+CH3COO]- 741.13659 271.3
[M+Na-2H]- 703.09741 231.0
[M]+ 682.12219 259.1
[M]- 682.12329 259.1
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.