PubChemLite - Bdbm1509 (C28H32FNO5S)

Structural Information

Molecular Formula

SMILES

CC(C)CC(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/c1-18(2)16-24(26-27(31)23-10-5-3-4-6-11-25(23)35-28(26)32)19-8-7-9-21(17-19)30-36(33,34)22-14-12-20(29)13-15-22/h7-9,12-15,17-18,24,30-31H,3-6,10-11,16H2,1-2H3

InChIKey

YQNOXGAZMZYQEE-UHFFFAOYSA-N

Compound name

4-fluoro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-3-methylbutyl]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	190.2
[M+Na]+	536.18777	193.4
[M-H]-	512.19127	193.5
[M+NH4]+	531.23237	192.5
[M+K]+	552.16171	192.2
[M+H-H2O]+	496.19581	184.4
[M+HCOO]-	558.19675	193.6
[M+CH3COO]-	572.21240	248.2
[M+Na-2H]-	534.17322	187.2
[M]+	513.19800	190.1
[M]-	513.19910	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.20583

190.2

[M+Na]+

536.18777

193.4

[M-H]-

512.19127

193.5

[M+NH4]+

531.23237

192.5

[M+K]+

552.16171

192.2

[M+H-H2O]+

496.19581

184.4

[M+HCOO]-

558.19675

193.6

[M+CH3COO]-

572.21240

248.2

[M+Na-2H]-

534.17322

187.2

[M]+

513.19800

190.1

[M]-

513.19910

190.1

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

Bdbm1509

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe