PubChemLite - Chembl16832 (C29H33NO7S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)C(C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O)OC

InChI

InChI=1S/C29H33NO7S/c1-35-24-15-14-21(17-25(24)36-2)38(33,34)30-20-9-7-8-19(16-20)26(18-12-13-18)27-28(31)22-10-5-3-4-6-11-23(22)37-29(27)32/h7-9,14-18,26,30-31H,3-6,10-13H2,1-2H3

InChIKey

DXPPSGZWDKIKAH-UHFFFAOYSA-N

Compound name

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

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]+	540.20503	177.3
[M+Na]+	562.18697	181.1
[M-H]-	538.19047	182.6
[M+NH4]+	557.23157	177.4
[M+K]+	578.16091	180.6
[M+H-H2O]+	522.19501	172.6
[M+HCOO]-	584.19595	182.2
[M+CH3COO]-	598.21160	250.2
[M+Na-2H]-	560.17242	176.3
[M]+	539.19720	180.0
[M]-	539.19830	180.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.20503

177.3

[M+Na]+

562.18697

181.1

[M-H]-

538.19047

182.6

[M+NH4]+

557.23157

177.4

[M+K]+

578.16091

180.6

[M+H-H2O]+

522.19501

172.6

[M+HCOO]-

584.19595

182.2

[M+CH3COO]-

598.21160

250.2

[M+Na-2H]-

560.17242

176.3

[M]+

539.19720

180.0

[M]-

539.19830

180.0

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

Chembl16832

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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