PubChemLite - Asapiprant (C24H27N3O7S)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=CC(=C(C=C3)C4=NC=CO4)OCC(=O)O

InChI

InChI=1S/C24H27N3O7S/c1-17(2)34-19-4-6-20(7-5-19)35(30,31)27-12-10-26(11-13-27)18-3-8-21(24-25-9-14-32-24)22(15-18)33-16-23(28)29/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,28,29)

InChIKey

ZMZNWNTZRWXTJU-UHFFFAOYSA-N

Compound name

2-[2-(1,3-oxazol-2-yl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic 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]+	502.16426	214.2
[M+Na]+	524.14620	218.0
[M-H]-	500.14970	222.2
[M+NH4]+	519.19080	215.8
[M+K]+	540.12014	215.7
[M+H-H2O]+	484.15424	204.1
[M+HCOO]-	546.15518	221.6
[M+CH3COO]-	560.17083	234.0
[M+Na-2H]-	522.13165	211.8
[M]+	501.15643	218.0
[M]-	501.15753	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.16426

214.2

[M+Na]+

524.14620

218.0

[M-H]-

500.14970

222.2

[M+NH4]+

519.19080

215.8

[M+K]+

540.12014

215.7

[M+H-H2O]+

484.15424

204.1

[M+HCOO]-

546.15518

221.6

[M+CH3COO]-

560.17083

234.0

[M+Na-2H]-

522.13165

211.8

[M]+

501.15643

218.0

[M]-

501.15753

218.0

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

Asapiprant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe