CID 507525

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

Structural Information

Molecular Formula
C30H45ClN4O6S
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)CC2CCCCC2
InChI
InChI=1S/C30H45ClN4O6S/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/h6-7,10-11,19-20,23-25,42H,3-5,8-9,12-18H2,1-2H3,(H,32,39)(H,33,36)(H,34,40)(H,35,41)(H,37,38)/t23-,24-,25-/m0/s1
InChIKey
AEIXGBGHIIEJPT-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]-4-[(2-cyclohexylacetyl)amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.27484 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.28212 244.8
[M+Na]+ 647.26406 236.8
[M-H]- 623.26756 245.7
[M+NH4]+ 642.30866 244.2
[M+K]+ 663.23800 234.8
[M+H-H2O]+ 607.27210 236.8
[M+HCOO]- 669.27304 246.1
[M+CH3COO]- 683.28869 270.5
[M+Na-2H]- 645.24951 234.4
[M]+ 624.27429 245.4
[M]- 624.27539 245.4
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.