PubChemLite - Bdbm1440 (C29H33NO5S)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)CCC5=CC=CC=C5)O

InChI

InChI=1S/C29H33NO5S/c31-28-24-13-6-1-2-7-14-25(24)35-29(32)27(28)26(21-15-16-21)22-11-8-12-23(19-22)30-36(33,34)18-17-20-9-4-3-5-10-20/h3-5,8-12,19,21,26,30-31H,1-2,6-7,13-18H2

InChIKey

HWALLEXYUXPUDY-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethanesulfonamide

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]+	508.21523	170.8
[M+Na]+	530.19717	174.3
[M-H]-	506.20067	175.9
[M+NH4]+	525.24177	171.4
[M+K]+	546.17111	173.3
[M+H-H2O]+	490.20521	166.2
[M+HCOO]-	552.20615	175.8
[M+CH3COO]-	566.22180	173.5
[M+Na-2H]-	528.18262	170.4
[M]+	507.20740	172.1
[M]-	507.20850	172.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.21523

170.8

[M+Na]+

530.19717

174.3

[M-H]-

506.20067

175.9

[M+NH4]+

525.24177

171.4

[M+K]+

546.17111

173.3

[M+H-H2O]+

490.20521

166.2

[M+HCOO]-

552.20615

175.8

[M+CH3COO]-

566.22180

173.5

[M+Na-2H]-

528.18262

170.4

[M]+

507.20740

172.1

[M]-

507.20850

172.1

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

Bdbm1440

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe