PubChemLite - Chembl16352 (C29H32N2O5S)

Structural Information

Molecular Formula

SMILES

CCCCC(C1=CC(=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)C#N)C3=C(C4=C(CCCCCC4)OC3=O)O

InChI

InChI=1S/C29H32N2O5S/c1-2-3-11-24(27-28(32)25-12-6-4-5-7-13-26(25)36-29(27)33)21-9-8-10-22(18-21)31-37(34,35)23-16-14-20(19-30)15-17-23/h8-10,14-18,24,31-32H,2-7,11-13H2,1H3

InChIKey

UZZNRAUXEFSJJZ-UHFFFAOYSA-N

Compound name

4-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)pentyl]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]+	521.21048	193.0
[M+Na]+	543.19242	197.5
[M-H]-	519.19592	196.0
[M+NH4]+	538.23702	194.9
[M+K]+	559.16636	194.8
[M+H-H2O]+	503.20046	185.1
[M+HCOO]-	565.20140	195.9
[M+CH3COO]-	579.21705	251.0
[M+Na-2H]-	541.17787	190.1
[M]+	520.20265	191.1
[M]-	520.20375	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.21048

193.0

[M+Na]+

543.19242

197.5

[M-H]-

519.19592

196.0

[M+NH4]+

538.23702

194.9

[M+K]+

559.16636

194.8

[M+H-H2O]+

503.20046

185.1

[M+HCOO]-

565.20140

195.9

[M+CH3COO]-

579.21705

251.0

[M+Na-2H]-

541.17787

190.1

[M]+

520.20265

191.1

[M]-

520.20375

191.1

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

Chembl16352

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe