PubChemLite - Schembl8008478 (C32H37NO5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)O)CCC4=CC=C(C=C4)O)O

InChI

InChI=1S/C32H37NO5S/c1-20-17-28(25(18-26(20)33)31(2,3)4)39-29-27(36)19-32(38-30(29)37,15-13-21-5-9-23(34)10-6-21)16-14-22-7-11-24(35)12-8-22/h5-12,17-18,34-36H,13-16,19,33H2,1-4H3

InChIKey

SCCFOTYHMGKGJE-UHFFFAOYSA-N

Compound name

5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2,2-bis[2-(4-hydroxyphenyl)ethyl]-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]+	548.24654	235.8
[M+Na]+	570.22848	240.4
[M-H]-	546.23198	244.1
[M+NH4]+	565.27308	239.2
[M+K]+	586.20242	234.8
[M+H-H2O]+	530.23652	225.7
[M+HCOO]-	592.23746	243.2
[M+CH3COO]-	606.25311	249.0
[M+Na-2H]-	568.21393	232.8
[M]+	547.23871	238.1
[M]-	547.23981	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.24654

235.8

[M+Na]+

570.22848

240.4

[M-H]-

546.23198

244.1

[M+NH4]+

565.27308

239.2

[M+K]+

586.20242

234.8

[M+H-H2O]+

530.23652

225.7

[M+HCOO]-

592.23746

243.2

[M+CH3COO]-

606.25311

249.0

[M+Na-2H]-

568.21393

232.8

[M]+

547.23871

238.1

[M]-

547.23981

238.1

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

Schembl8008478

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe