CID 507506

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

Structural Information

Molecular Formula
C30H39ClN4O6S
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)CC2=CC=CC=C2
InChI
InChI=1S/C30H39ClN4O6S/c1-19(2)16-24(30(41)35-25(18-42)28(39)32-15-14-21-10-6-7-11-22(21)31)34-29(40)23(12-13-27(37)38)33-26(36)17-20-8-4-3-5-9-20/h3-11,19,23-25,42H,12-18H2,1-2H3,(H,32,39)(H,33,36)(H,34,40)(H,35,41)(H,37,38)/t23-,24-,25-/m0/s1
InChIKey
VBOADGYEGIVSSF-SDHOMARFSA-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-[(2-phenylacetyl)amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.2279 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.23518 245.4
[M+Na]+ 641.21712 240.0
[M-H]- 617.22062 247.6
[M+NH4]+ 636.26172 245.1
[M+K]+ 657.19106 237.4
[M+H-H2O]+ 601.22516 236.5
[M+HCOO]- 663.22610 250.7
[M+CH3COO]- 677.24175 269.1
[M+Na-2H]- 639.20257 237.0
[M]+ 618.22735 249.8
[M]- 618.22845 249.8
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.