PubChemLite - Carebastine (C32H37NO4)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)

InChIKey

XGHOVGYJHWQGCC-UHFFFAOYSA-N

Compound name

2-[4-[4-(4-benzhydryloxypiperidin-1-yl)butanoyl]phenyl]-2-methylpropanoic 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]+	500.27953	223.7
[M+Na]+	522.26147	222.2
[M-H]-	498.26497	230.7
[M+NH4]+	517.30607	226.0
[M+K]+	538.23541	217.0
[M+H-H2O]+	482.26951	211.2
[M+HCOO]-	544.27045	233.4
[M+CH3COO]-	558.28610	240.4
[M+Na-2H]-	520.24692	220.3
[M]+	499.27170	220.1
[M]-	499.27280	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.27953

223.7

[M+Na]+

522.26147

222.2

[M-H]-

498.26497

230.7

[M+NH4]+

517.30607

226.0

[M+K]+

538.23541

217.0

[M+H-H2O]+

482.26951

211.2

[M+HCOO]-

544.27045

233.4

[M+CH3COO]-

558.28610

240.4

[M+Na-2H]-

520.24692

220.3

[M]+

499.27170

220.1

[M]-

499.27280

220.1

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

Carebastine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe