PubChemLite - Schembl7401555 (C28H31NO5S)

Structural Information

Molecular Formula

SMILES

CN(C1=CC=CC(=C1)C(C2CC2)C3=C(C4=C(CCCCCC4)OC3=O)O)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C28H31NO5S/c1-29(35(32,33)22-12-5-4-6-13-22)21-11-9-10-20(18-21)25(19-16-17-19)26-27(30)23-14-7-2-3-8-15-24(23)34-28(26)31/h4-6,9-13,18-19,25,30H,2-3,7-8,14-17H2,1H3

InChIKey

BOHCZASDODBYDQ-UHFFFAOYSA-N

Compound name

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

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]+	494.19958	171.1
[M+Na]+	516.18152	174.8
[M-H]-	492.18502	176.8
[M+NH4]+	511.22612	172.2
[M+K]+	532.15546	174.4
[M+H-H2O]+	476.18956	166.5
[M+HCOO]-	538.19050	176.4
[M+CH3COO]-	552.20615	174.1
[M+Na-2H]-	514.16697	170.5
[M]+	493.19175	172.7
[M]-	493.19285	172.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.19958

171.1

[M+Na]+

516.18152

174.8

[M-H]-

492.18502

176.8

[M+NH4]+

511.22612

172.2

[M+K]+

532.15546

174.4

[M+H-H2O]+

476.18956

166.5

[M+HCOO]-

538.19050

176.4

[M+CH3COO]-

552.20615

174.1

[M+Na-2H]-

514.16697

170.5

[M]+

493.19175

172.7

[M]-

493.19285

172.7

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

Schembl7401555

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe