PubChemLite - Chembl16354 (C28H31NO5S)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)CC5=CC=CC=C5)O

InChI

InChI=1S/C28H31NO5S/c30-27-23-13-6-1-2-7-14-24(23)34-28(31)26(27)25(20-15-16-20)21-11-8-12-22(17-21)29-35(32,33)18-19-9-4-3-5-10-19/h3-5,8-12,17,20,25,29-30H,1-2,6-7,13-16,18H2

InChIKey

WNBRRRPALJVUNZ-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-1-phenylmethanesulfonamide

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]+	494.19958	168.9
[M+Na]+	516.18152	172.6
[M-H]-	492.18502	174.1
[M+NH4]+	511.22612	169.8
[M+K]+	532.15546	171.7
[M+H-H2O]+	476.18956	164.4
[M+HCOO]-	538.19050	174.1
[M+CH3COO]-	552.20615	171.8
[M+Na-2H]-	514.16697	168.8
[M]+	493.19175	170.1
[M]-	493.19285	170.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.19958

168.9

[M+Na]+

516.18152

172.6

[M-H]-

492.18502

174.1

[M+NH4]+

511.22612

169.8

[M+K]+

532.15546

171.7

[M+H-H2O]+

476.18956

164.4

[M+HCOO]-

538.19050

174.1

[M+CH3COO]-

552.20615

171.8

[M+Na-2H]-

514.16697

168.8

[M]+

493.19175

170.1

[M]-

493.19285

170.1

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

Chembl16354

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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