PubChemLite - 3-(cyclopropylphenylmethyl)-4-hydroxy-6-{[(3-{[(4-methylphenyl)sulfonyl]amino}phenyl)methyl]propyl}pyran-2-one (C32H33NO5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H33NO5S/c1-3-23(18-22-8-7-11-26(19-22)33-39(36,37)27-16-12-21(2)13-17-27)29-20-28(34)31(32(35)38-29)30(25-14-15-25)24-9-5-4-6-10-24/h4-13,16-17,19-20,23,25,30,33-34H,3,14-15,18H2,1-2H3

InChIKey

YGVDOBPWMSMXKA-UHFFFAOYSA-N

Compound name

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

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]+	544.21523	217.5
[M+Na]+	566.19717	222.6
[M-H]-	542.20067	231.4
[M+NH4]+	561.24177	215.5
[M+K]+	582.17111	218.1
[M+H-H2O]+	526.20521	207.4
[M+HCOO]-	588.20615	230.9
[M+CH3COO]-	602.22180	249.2
[M+Na-2H]-	564.18262	217.5
[M]+	543.20740	223.5
[M]-	543.20850	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.21523

217.5

[M+Na]+

566.19717

222.6

[M-H]-

542.20067

231.4

[M+NH4]+

561.24177

215.5

[M+K]+

582.17111

218.1

[M+H-H2O]+

526.20521

207.4

[M+HCOO]-

588.20615

230.9

[M+CH3COO]-

602.22180

249.2

[M+Na-2H]-

564.18262

217.5

[M]+

543.20740

223.5

[M]-

543.20850

223.5

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-methylphenyl)sulfonyl]amino}phenyl)methyl]propyl}pyran-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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