CID 507514

L-cysteinamide, n-(2-thienylacetyl)-l-a-glutamyl-l-leucyl-n1-[2-(4-methoxyphenyl)ethyl]-

Structural Information

Molecular Formula
C29H40N4O7S2
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=C(C=C1)OC)NC(=O)[C@H](CCC(=O)O)NC(=O)CC2=CC=CS2
InChI
InChI=1S/C29H40N4O7S2/c1-18(2)15-23(32-28(38)22(10-11-26(35)36)31-25(34)16-21-5-4-14-42-21)29(39)33-24(17-41)27(37)30-13-12-19-6-8-20(40-3)9-7-19/h4-9,14,18,22-24,41H,10-13,15-17H2,1-3H3,(H,30,37)(H,31,34)(H,32,38)(H,33,39)(H,35,36)/t22-,23-,24-/m0/s1
InChIKey
PWNVXJCSZRVQBZ-HJOGWXRNSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[(2-thiophen-2-ylacetyl)amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.2338 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.24108 247.7
[M+Na]+ 643.22302 240.5
[M-H]- 619.22652 248.8
[M+NH4]+ 638.26762 247.8
[M+K]+ 659.19696 238.8
[M+H-H2O]+ 603.23106 238.0
[M+HCOO]- 665.23200 252.0
[M+CH3COO]- 679.24765 267.6
[M+Na-2H]- 641.20847 239.5
[M]+ 620.23325 251.7
[M]- 620.23435 251.7
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.