CID 507546

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

Structural Information

Molecular Formula
C26H35ClN4O7S3
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)NS(=O)(=O)C2=CC=CS2
InChI
InChI=1S/C26H35ClN4O7S3/c1-16(2)14-20(26(36)30-21(15-39)24(34)28-12-11-17-6-3-4-7-18(17)27)29-25(35)19(9-10-22(32)33)31-41(37,38)23-8-5-13-40-23/h3-8,13,16,19-21,31,39H,9-12,14-15H2,1-2H3,(H,28,34)(H,29,35)(H,30,36)(H,32,33)/t19-,20-,21-/m0/s1
InChIKey
FZMLMGSRKYBLFZ-ACRUOGEOSA-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-(thiophen-2-ylsulfonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.1356 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.14288 241.3
[M+Na]+ 669.12482 235.8
[M-H]- 645.12832 242.2
[M+NH4]+ 664.16942 241.5
[M+K]+ 685.09876 230.7
[M+H-H2O]+ 629.13286 234.4
[M+HCOO]- 691.13380 236.8
[M+CH3COO]- 705.14945 264.6
[M+Na-2H]- 667.11027 239.2
[M]+ 646.13505 245.5
[M]- 646.13615 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.