PubChemLite - Arbaclofen placarbil (C19H26ClNO6)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](OC(=O)C(C)C)OC(=O)NC[C@H](CC(=O)O)C1=CC=C(C=C1)Cl

InChI

InChI=1S/C19H26ClNO6/c1-11(2)17(24)26-18(12(3)4)27-19(25)21-10-14(9-16(22)23)13-5-7-15(20)8-6-13/h5-8,11-12,14,18H,9-10H2,1-4H3,(H,21,25)(H,22,23)/t14-,18-/m0/s1

InChIKey

JXTAALBWJQJLGN-KSSFIOAISA-N

Compound name

(3R)-3-(4-chlorophenyl)-4-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	400.15215	190.4
[M+Na]+	422.13409	196.4
[M+NH4]+	417.17869	193.1
[M+K]+	438.10803	195.0
[M-H]-	398.13759	187.8
[M+Na-2H]-	420.11954	190.2
[M]+	399.14432	190.1
[M]-	399.14542	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.15215

190.4

[M+Na]+

422.13409

196.4

[M+NH4]+

417.17869

193.1

[M+K]+

438.10803

195.0

[M-H]-

398.13759

187.8

[M+Na-2H]-

420.11954

190.2

[M]+

399.14432

190.1

[M]-

399.14542

190.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Arbaclofen placarbil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe