CID 507493

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

Structural Information

Molecular Formula
C30H40N4O7S
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=CC=C2
InChI
InChI=1S/C30H40N4O7S/c1-19(2)17-24(33-29(39)23(13-14-26(35)36)32-27(37)21-7-5-4-6-8-21)30(40)34-25(18-42)28(38)31-16-15-20-9-11-22(41-3)12-10-20/h4-12,19,23-25,42H,13-18H2,1-3H3,(H,31,38)(H,32,37)(H,33,39)(H,34,40)(H,35,36)/t23-,24-,25-/m0/s1
InChIKey
BHLWCOXPRHDOTL-SDHOMARFSA-N
Compound name
(4S)-4-benzamido-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

600.2618 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.26908 244.5
[M+Na]+ 623.25102 237.8
[M-H]- 599.25452 246.1
[M+NH4]+ 618.29562 243.4
[M+K]+ 639.22496 237.6
[M+H-H2O]+ 583.25906 233.6
[M+HCOO]- 645.26000 253.7
[M+CH3COO]- 659.27565 268.2
[M+Na-2H]- 621.23647 236.3
[M]+ 600.26125 247.2
[M]- 600.26235 247.2
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.