PubChemLite - 2-[2-(1,3-benzothiazol-2-yl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methyl-phenyl]sulfanyl-4-hydroxy-2-isopropyl-3h-pyran-6-one (C29H35NO4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=NC4=CC=CC=C4S3)C(C)C)O

InChI

InChI=1S/C29H35NO4S2/c1-17(2)29(12-11-25-30-21-9-7-8-10-23(21)35-25)15-22(32)26(27(33)34-29)36-24-13-18(3)19(16-31)14-20(24)28(4,5)6/h7-10,13-14,17,31-32H,11-12,15-16H2,1-6H3

InChIKey

OWKQXGZWDFJHBW-UHFFFAOYSA-N

Compound name

2-[2-(1,3-benzothiazol-2-yl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-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]+	526.20802	224.3
[M+Na]+	548.18996	231.6
[M-H]-	524.19346	231.1
[M+NH4]+	543.23456	232.4
[M+K]+	564.16390	225.7
[M+H-H2O]+	508.19800	217.8
[M+HCOO]-	570.19894	227.5
[M+CH3COO]-	584.21459	241.5
[M+Na-2H]-	546.17541	221.8
[M]+	525.20019	232.0
[M]-	525.20129	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.20802

224.3

[M+Na]+

548.18996

231.6

[M-H]-

524.19346

231.1

[M+NH4]+

543.23456

232.4

[M+K]+

564.16390

225.7

[M+H-H2O]+

508.19800

217.8

[M+HCOO]-

570.19894

227.5

[M+CH3COO]-

584.21459

241.5

[M+Na-2H]-

546.17541

221.8

[M]+

525.20019

232.0

[M]-

525.20129

232.0

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

2-[2-(1,3-benzothiazol-2-yl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methyl-phenyl]sulfanyl-4-hydroxy-2-isopropyl-3h-pyran-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe