PubChemLite - Bdbm1507 (C28H32FNO5S)

Structural Information

Molecular Formula

SMILES

CCCCC(C1=CC(=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)F)C3=C(C4=C(CCCCCC4)OC3=O)O

InChI

InChI=1S/C28H32FNO5S/c1-2-3-11-23(26-27(31)24-12-6-4-5-7-13-25(24)35-28(26)32)19-9-8-10-21(18-19)30-36(33,34)22-16-14-20(29)15-17-22/h8-10,14-18,23,30-31H,2-7,11-13H2,1H3

InChIKey

WINNFDUWGPPOBZ-UHFFFAOYSA-N

Compound name

4-fluoro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)pentyl]phenyl]benzenesulfonamide

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]+	514.20583	189.5
[M+Na]+	536.18777	192.9
[M-H]-	512.19127	192.8
[M+NH4]+	531.23237	191.8
[M+K]+	552.16171	191.4
[M+H-H2O]+	496.19581	183.7
[M+HCOO]-	558.19675	193.4
[M+CH3COO]-	572.21240	247.8
[M+Na-2H]-	534.17322	186.9
[M]+	513.19800	189.6
[M]-	513.19910	189.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.20583

189.5

[M+Na]+

536.18777

192.9

[M-H]-

512.19127

192.8

[M+NH4]+

531.23237

191.8

[M+K]+

552.16171

191.4

[M+H-H2O]+

496.19581

183.7

[M+HCOO]-

558.19675

193.4

[M+CH3COO]-

572.21240

247.8

[M+Na-2H]-

534.17322

186.9

[M]+

513.19800

189.6

[M]-

513.19910

189.6

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

Bdbm1507

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe