PubChemLite - Chembl16386 (C30H35NO5S)

Structural Information

Molecular Formula

SMILES

CCCC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)C(C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O

InChI

InChI=1S/C30H35NO5S/c1-2-8-20-13-17-24(18-14-20)37(34,35)31-23-10-7-9-22(19-23)27(21-15-16-21)28-29(32)25-11-5-3-4-6-12-26(25)36-30(28)33/h7,9-10,13-14,17-19,21,27,31-32H,2-6,8,11-12,15-16H2,1H3

InChIKey

CLDRSJNLDPCRJL-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-propylbenzenesulfonamide

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]+	522.23088	174.4
[M+Na]+	544.21282	178.0
[M-H]-	520.21632	179.5
[M+NH4]+	539.25742	174.9
[M+K]+	560.18676	177.0
[M+H-H2O]+	504.22086	169.7
[M+HCOO]-	566.22180	179.2
[M+CH3COO]-	580.23745	177.0
[M+Na-2H]-	542.19827	173.4
[M]+	521.22305	176.0
[M]-	521.22415	176.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.23088

174.4

[M+Na]+

544.21282

178.0

[M-H]-

520.21632

179.5

[M+NH4]+

539.25742

174.9

[M+K]+

560.18676

177.0

[M+H-H2O]+

504.22086

169.7

[M+HCOO]-

566.22180

179.2

[M+CH3COO]-

580.23745

177.0

[M+Na-2H]-

542.19827

173.4

[M]+

521.22305

176.0

[M]-

521.22415

176.0

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

Chembl16386

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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