PubChemLite - Chembl16721 (C29H33NO5S)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)C(C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O

InChI

InChI=1S/C29H33NO5S/c1-2-19-12-16-23(17-13-19)36(33,34)30-22-9-7-8-21(18-22)26(20-14-15-20)27-28(31)24-10-5-3-4-6-11-25(24)35-29(27)32/h7-9,12-13,16-18,20,26,30-31H,2-6,10-11,14-15H2,1H3

InChIKey

NOYADQYONLFGMN-UHFFFAOYSA-N

Compound name

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

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	172.5
[M+Na]+	530.19717	176.3
[M-H]-	506.20067	177.7
[M+NH4]+	525.24177	173.2
[M+K]+	546.17111	175.3
[M+H-H2O]+	490.20521	167.9
[M+HCOO]-	552.20615	177.4
[M+CH3COO]-	566.22180	175.3
[M+Na-2H]-	528.18262	171.7
[M]+	507.20740	174.0
[M]-	507.20850	174.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.21523

172.5

[M+Na]+

530.19717

176.3

[M-H]-

506.20067

177.7

[M+NH4]+

525.24177

173.2

[M+K]+

546.17111

175.3

[M+H-H2O]+

490.20521

167.9

[M+HCOO]-

552.20615

177.4

[M+CH3COO]-

566.22180

175.3

[M+Na-2H]-

528.18262

171.7

[M]+

507.20740

174.0

[M]-

507.20850

174.0

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

Chembl16721

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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