PubChemLite - 197915-48-3 (C31H41NO4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)N)C4CCCCC4)O

InChI

InChI=1S/C31H41NO4S/c1-20-16-27(25(30(2,3)4)17-22(20)19-33)37-28-26(34)18-31(36-29(28)35,23-8-6-5-7-9-23)15-14-21-10-12-24(32)13-11-21/h10-13,16-17,23,33-34H,5-9,14-15,18-19,32H2,1-4H3

InChIKey

LQUNVKBSQAXUQU-UHFFFAOYSA-N

Compound name

2-[2-(4-aminophenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-4-hydroxy-3H-pyran-6-one

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]+	524.28291	229.7
[M+Na]+	546.26485	231.9
[M-H]-	522.26835	237.9
[M+NH4]+	541.30945	234.6
[M+K]+	562.23879	226.6
[M+H-H2O]+	506.27289	220.0
[M+HCOO]-	568.27383	234.6
[M+CH3COO]-	582.28948	245.6
[M+Na-2H]-	544.25030	225.3
[M]+	523.27508	227.5
[M]-	523.27618	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.28291

229.7

[M+Na]+

546.26485

231.9

[M-H]-

522.26835

237.9

[M+NH4]+

541.30945

234.6

[M+K]+

562.23879

226.6

[M+H-H2O]+

506.27289

220.0

[M+HCOO]-

568.27383

234.6

[M+CH3COO]-

582.28948

245.6

[M+Na-2H]-

544.25030

225.3

[M]+

523.27508

227.5

[M]-

523.27618

227.5

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

197915-48-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe