PubChemLite - Zosuquidar (C32H31F2N3O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C[C@H](COC2=CC=CC3=C2C=CC=N3)O)C4C5=CC=CC=C5[C@H]6[C@H](C6(F)F)C7=CC=CC=C47

InChI

InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31?/m1/s1

InChIKey

IHOVFYSQUDPMCN-XAKVHENESA-N

Compound name

(2R)-1-[4-[(2R,4S)-3,3-difluoro-11-tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaenyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol

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]+	528.24568	226.2
[M+Na]+	550.22762	239.0
[M+NH4]+	545.27222	233.6
[M+K]+	566.20156	230.3
[M-H]-	526.23112	235.2
[M+Na-2H]-	548.21307	232.5
[M]+	527.23785	231.8
[M]-	527.23895	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.24568

226.2

[M+Na]+

550.22762

239.0

[M+NH4]+

545.27222

233.6

[M+K]+

566.20156

230.3

[M-H]-

526.23112

235.2

[M+Na-2H]-

548.21307

232.5

[M]+

527.23785

231.8

[M]-

527.23895

231.8

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

Zosuquidar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe