CID 131954

Cr-2093

Structural Information

Molecular Formula
C18H25ClN2O4
SMILES
CC(C)(C)CCNC(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC(=CC=C1)Cl
InChI
InChI=1S/C18H25ClN2O4/c1-18(2,3)9-10-20-17(25)14(7-8-15(22)23)21-16(24)12-5-4-6-13(19)11-12/h4-6,11,14H,7-10H2,1-3H3,(H,20,25)(H,21,24)(H,22,23)/t14-/m1/s1
InChIKey
VUYSXYHJEIPUTG-CQSZACIVSA-N
Compound name
(4R)-4-[(3-chlorobenzoyl)amino]-5-(3,3-dimethylbutylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

368.1503 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.15758 187.3
[M+Na]+ 391.13952 194.0
[M+NH4]+ 386.18412 191.0
[M+K]+ 407.11346 190.7
[M-H]- 367.14302 186.0
[M+Na-2H]- 389.12497 188.7
[M]+ 368.14975 187.6
[M]- 368.15085 187.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe