PubChemLite - Chembl115743 (C31H35NO5S)

Structural Information

Molecular Formula

SMILES

CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=CC=CC=C3)O)CCC4=CC=CC=C4

InChI

InChI=1S/C31H35NO5S/c1-3-19-31(20-18-23-12-7-5-8-13-23)22-28(33)29(30(34)37-31)27(4-2)24-14-11-15-25(21-24)32-38(35,36)26-16-9-6-10-17-26/h5-17,21,27,32-33H,3-4,18-20,22H2,1-2H3

InChIKey

RLBFMFDOAFJARE-UHFFFAOYSA-N

Compound name

N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]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]+	534.23088	230.2
[M+Na]+	556.21282	233.1
[M-H]-	532.21632	240.4
[M+NH4]+	551.25742	234.5
[M+K]+	572.18676	228.3
[M+H-H2O]+	516.22086	219.1
[M+HCOO]-	578.22180	241.0
[M+CH3COO]-	592.23745	245.4
[M+Na-2H]-	554.19827	230.6
[M]+	533.22305	232.7
[M]-	533.22415	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.23088

230.2

[M+Na]+

556.21282

233.1

[M-H]-

532.21632

240.4

[M+NH4]+

551.25742

234.5

[M+K]+

572.18676

228.3

[M+H-H2O]+

516.22086

219.1

[M+HCOO]-

578.22180

241.0

[M+CH3COO]-

592.23745

245.4

[M+Na-2H]-

554.19827

230.6

[M]+

533.22305

232.7

[M]-

533.22415

232.7

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

Chembl115743

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe