PubChemLite - Losulazine (C27H22F4N4O3S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=C(C=C2)NC3=C4C=CC(=CC4=NC=C3)C(F)(F)F)S(=O)(=O)C5=CC=C(C=C5)F

InChI

InChI=1S/C27H22F4N4O3S/c28-20-4-8-22(9-5-20)39(37,38)35-15-13-34(14-16-35)26(36)18-1-6-21(7-2-18)33-24-11-12-32-25-17-19(27(29,30)31)3-10-23(24)25/h1-12,17H,13-16H2,(H,32,33)

InChIKey

SYJKIRZBDWNJSB-UHFFFAOYSA-N

Compound name

[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone

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]+	559.14218	229.3
[M+Na]+	581.12412	235.4
[M-H]-	557.12762	232.5
[M+NH4]+	576.16872	229.4
[M+K]+	597.09806	226.4
[M+H-H2O]+	541.13216	213.3
[M+HCOO]-	603.13310	231.7
[M+CH3COO]-	617.14875	232.7
[M+Na-2H]-	579.10957	230.4
[M]+	558.13435	223.3
[M]-	558.13545	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.14218

229.3

[M+Na]+

581.12412

235.4

[M-H]-

557.12762

232.5

[M+NH4]+

576.16872

229.4

[M+K]+

597.09806

226.4

[M+H-H2O]+

541.13216

213.3

[M+HCOO]-

603.13310

231.7

[M+CH3COO]-

617.14875

232.7

[M+Na-2H]-

579.10957

230.4

[M]+

558.13435

223.3

[M]-

558.13545

223.3

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

Losulazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe