PubChemLite - 3-(cyclopropylphenylmethyl)-4-hydroxy-6-{[(3-{[(4-methoxyphenyl)sulfonyl]amino}phenyl)methyl]propyl}pyran-2-one (C32H33NO6S)

Structural Information

Molecular Formula

SMILES

CCC(CC1=CC(=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)OC)C3=CC(=C(C(=O)O3)C(C4CC4)C5=CC=CC=C5)O

InChI

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

InChIKey

BCFKPFOVSJLBMM-UHFFFAOYSA-N

Compound name

N-[3-[2-[5-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-oxopyran-2-yl]butyl]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.

3-(cyclopropylphenylmethyl)-4-hydroxy-6-{[(3-{[(4-methoxyphenyl)sulfonyl]amino}phenyl)methyl]propyl}pyran-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe