PubChemLite - Bdbm1187 (C32H33NO6S)

Structural Information

Molecular Formula

SMILES

CCC(CC1=CC=CC=C1)C2=CC(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)OC)O

InChI

InChI=1S/C32H33NO6S/c1-3-22(18-21-8-5-4-6-9-21)29-20-28(34)31(32(35)39-29)30(23-12-13-23)24-10-7-11-25(19-24)33-40(36,37)27-16-14-26(38-2)15-17-27/h4-11,14-17,19-20,22-23,30,33-34H,3,12-13,18H2,1-2H3

InChIKey

VEXRXPAIHVICKW-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]-4-methoxybenzenesulfonamide

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]+	560.21018	220.8
[M+Na]+	582.19212	225.5
[M-H]-	558.19562	234.7
[M+NH4]+	577.23672	218.1
[M+K]+	598.16606	221.7
[M+H-H2O]+	542.20016	210.5
[M+HCOO]-	604.20110	234.3
[M+CH3COO]-	618.21675	251.3
[M+Na-2H]-	580.17757	221.1
[M]+	559.20235	228.1
[M]-	559.20345	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.21018

220.8

[M+Na]+

582.19212

225.5

[M-H]-

558.19562

234.7

[M+NH4]+

577.23672

218.1

[M+K]+

598.16606

221.7

[M+H-H2O]+

542.20016

210.5

[M+HCOO]-

604.20110

234.3

[M+CH3COO]-

618.21675

251.3

[M+Na-2H]-

580.17757

221.1

[M]+

559.20235

228.1

[M]-

559.20345

228.1

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

Bdbm1187

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe