PubChemLite - F-17464 free base (C25H29N3O6S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC(=CC=C1)N2CCN(CC2)CCCCC3=COC4=CC5=C(C=C4C3=O)OCO5

InChI

InChI=1S/C25H29N3O6S/c1-35(30,31)26-19-6-4-7-20(13-19)28-11-9-27(10-12-28)8-3-2-5-18-16-32-22-15-24-23(33-17-34-24)14-21(22)25(18)29/h4,6-7,13-16,26H,2-3,5,8-12,17H2,1H3

InChIKey

KLOYLPZTHLSRRB-UHFFFAOYSA-N

Compound name

N-[3-[4-[4-(8-oxo-[1,3]dioxolo[4,5-g]chromen-7-yl)butyl]piperazin-1-yl]phenyl]methanesulfonamide

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]+	500.18498	216.5
[M+Na]+	522.16692	222.5
[M-H]-	498.17042	226.4
[M+NH4]+	517.21152	220.1
[M+K]+	538.14086	220.7
[M+H-H2O]+	482.17496	207.4
[M+HCOO]-	544.17590	224.2
[M+CH3COO]-	558.19155	223.6
[M+Na-2H]-	520.15237	218.8
[M]+	499.17715	221.4
[M]-	499.17825	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.18498

216.5

[M+Na]+

522.16692

222.5

[M-H]-

498.17042

226.4

[M+NH4]+

517.21152

220.1

[M+K]+

538.14086

220.7

[M+H-H2O]+

482.17496

207.4

[M+HCOO]-

544.17590

224.2

[M+CH3COO]-

558.19155

223.6

[M+Na-2H]-

520.15237

218.8

[M]+

499.17715

221.4

[M]-

499.17825

221.4

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

F-17464 free base

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe