PubChemLite - Schembl6296292 (C27H35NO4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H35NO4S/c1-17(2)27(10-7-19-8-11-28-12-9-19)15-22(30)24(25(31)32-27)33-23-13-18(3)20(16-29)14-21(23)26(4,5)6/h8-9,11-14,17,29-30H,7,10,15-16H2,1-6H3

InChIKey

RVGCMQUPAKTJDD-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-2-(2-pyridin-4-ylethyl)-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	214.6
[M+Na]+	492.21789	220.0
[M-H]-	468.22139	220.5
[M+NH4]+	487.26249	221.5
[M+K]+	508.19183	215.5
[M+H-H2O]+	452.22593	205.9
[M+HCOO]-	514.22687	221.3
[M+CH3COO]-	528.24252	233.8
[M+Na-2H]-	490.20334	212.0
[M]+	469.22812	219.0
[M]-	469.22922	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.23595

214.6

[M+Na]+

492.21789

220.0

[M-H]-

468.22139

220.5

[M+NH4]+

487.26249

221.5

[M+K]+

508.19183

215.5

[M+H-H2O]+

452.22593

205.9

[M+HCOO]-

514.22687

221.3

[M+CH3COO]-

528.24252

233.8

[M+Na-2H]-

490.20334

212.0

[M]+

469.22812

219.0

[M]-

469.22922

219.0

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

Schembl6296292

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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