PubChemLite - Valifenalate (C19H27ClN2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H27ClN2O5/c1-11(2)17(22-19(25)27-12(3)4)18(24)21-15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3,(H,21,24)(H,22,25)/t15?,17-/m0/s1

InChIKey

DBXFMOWZRXXBRN-LWKPJOBUSA-N

Compound name

methyl 3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate

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]+	399.16814	194.3
[M+Na]+	421.15008	196.5
[M-H]-	397.15358	197.1
[M+NH4]+	416.19468	205.3
[M+K]+	437.12402	195.4
[M+H-H2O]+	381.15812	187.8
[M+HCOO]-	443.15906	208.3
[M+CH3COO]-	457.17471	227.5
[M+Na-2H]-	419.13553	188.9
[M]+	398.16031	199.6
[M]-	398.16141	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.16814

194.3

[M+Na]+

421.15008

196.5

[M-H]-

397.15358

197.1

[M+NH4]+

416.19468

205.3

[M+K]+

437.12402

195.4

[M+H-H2O]+

381.15812

187.8

[M+HCOO]-

443.15906

208.3

[M+CH3COO]-

457.17471

227.5

[M+Na-2H]-

419.13553

188.9

[M]+

398.16031

199.6

[M]-

398.16141

199.6

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

Valifenalate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe