CID 507526

(4s)-5-[[(1s)-1-[[(1r)-2-[2-(2-chlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-4-(3-cyclopentylpropanoylamino)-5-oxo-pentanoic acid

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)CCC2CCCC2
InChI
InChI=1S/C30H45ClN4O6S/c1-19(2)17-24(30(41)35-25(18-42)28(39)32-16-15-21-9-5-6-10-22(21)31)34-29(40)23(12-14-27(37)38)33-26(36)13-11-20-7-3-4-8-20/h5-6,9-10,19-20,23-25,42H,3-4,7-8,11-18H2,1-2H3,(H,32,39)(H,33,36)(H,34,40)(H,35,41)(H,37,38)/t23-,24-,25-/m0/s1
InChIKey
WYKLOZAFBJGHJM-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-(3-cyclopentylpropanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.27484 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.28212 250.6
[M+Na]+ 647.26406 243.3
[M-H]- 623.26756 252.4
[M+NH4]+ 642.30866 251.9
[M+K]+ 663.23800 241.1
[M+H-H2O]+ 607.27210 242.8
[M+HCOO]- 669.27304 253.9
[M+CH3COO]- 683.28869 269.4
[M+Na-2H]- 645.24951 238.7
[M]+ 624.27429 253.1
[M]- 624.27539 253.1
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.