CID 507498

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

Structural Information

Molecular Formula
C31H39N5O7S
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)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C31H39N5O7S/c1-19(2)16-25(31(42)36-26(18-44)29(40)33-15-14-20-6-10-23(43-3)11-7-20)35-30(41)24(12-13-27(37)38)34-28(39)22-8-4-21(17-32)5-9-22/h4-11,19,24-26,44H,12-16,18H2,1-3H3,(H,33,40)(H,34,39)(H,35,41)(H,36,42)(H,37,38)/t24-,25-,26-/m0/s1
InChIKey
SMNYHQFRCLCDCZ-GSDHBNRESA-N
Compound name
(4S)-4-[(4-cyanobenzoyl)amino]-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)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

625.257 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.26428 260.1
[M+Na]+ 648.24622 256.5
[M-H]- 624.24972 260.9
[M+NH4]+ 643.29082 258.0
[M+K]+ 664.22016 256.1
[M+H-H2O]+ 608.25426 243.3
[M+HCOO]- 670.25520 265.8
[M+CH3COO]- 684.27085 275.8
[M+Na-2H]- 646.23167 250.1
[M]+ 625.25645 257.3
[M]- 625.25755 257.3
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.