PubChemLite - Chembl38268 (C27H35NO4S)

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)C(C)C)O

InChI

InChI=1S/C27H35NO4S/c1-16(2)27(12-11-18-7-9-19(29)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(28)14-20(23)26(4,5)6/h7-10,13-14,16,29-30H,11-12,15,28H2,1-6H3

InChIKey

UFRCBUVLZQZWPP-UHFFFAOYSA-N

Compound name

5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-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]+	470.23595	215.1
[M+Na]+	492.21789	220.3
[M-H]-	468.22139	221.9
[M+NH4]+	487.26249	223.0
[M+K]+	508.19183	215.9
[M+H-H2O]+	452.22593	207.1
[M+HCOO]-	514.22687	223.2
[M+CH3COO]-	528.24252	237.5
[M+Na-2H]-	490.20334	211.7
[M]+	469.22812	217.8
[M]-	469.22922	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.23595

215.1

[M+Na]+

492.21789

220.3

[M-H]-

468.22139

221.9

[M+NH4]+

487.26249

223.0

[M+K]+

508.19183

215.9

[M+H-H2O]+

452.22593

207.1

[M+HCOO]-

514.22687

223.2

[M+CH3COO]-

528.24252

237.5

[M+Na-2H]-

490.20334

211.7

[M]+

469.22812

217.8

[M]-

469.22922

217.8

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

Chembl38268

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe