PubChemLite - Chembl16473 (C23H27NO5S)

Structural Information

Molecular Formula

SMILES

C=CS(=O)(=O)NC1=CC=CC(=C1)C(C2CC2)C3=C(C4=C(CCCCCC4)OC3=O)O

InChI

InChI=1S/C23H27NO5S/c1-2-30(27,28)24-17-9-7-8-16(14-17)20(15-12-13-15)21-22(25)18-10-5-3-4-6-11-19(18)29-23(21)26/h2,7-9,14-15,20,24-25H,1,3-6,10-13H2

InChIKey

GLHQPDZZRBIPFA-UHFFFAOYSA-N

Compound name

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

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]+	430.16826	163.4
[M+Na]+	452.15020	167.9
[M-H]-	428.15370	167.8
[M+NH4]+	447.19480	165.7
[M+K]+	468.12414	166.8
[M+H-H2O]+	412.15824	159.5
[M+HCOO]-	474.15918	168.8
[M+CH3COO]-	488.17483	241.3
[M+Na-2H]-	450.13565	163.2
[M]+	429.16043	164.9
[M]-	429.16153	164.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.16826

163.4

[M+Na]+

452.15020

167.9

[M-H]-

428.15370

167.8

[M+NH4]+

447.19480

165.7

[M+K]+

468.12414

166.8

[M+H-H2O]+

412.15824

159.5

[M+HCOO]-

474.15918

168.8

[M+CH3COO]-

488.17483

241.3

[M+Na-2H]-

450.13565

163.2

[M]+

429.16043

164.9

[M]-

429.16153

164.9

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

Chembl16473

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe