PubChemLite - Chembl78320 (C27H36O4S2)

Structural Information

Molecular Formula

SMILES

CC1=C(SC=C1)CCC2(CC(=C(C(=O)O2)SC3=C(C=C(C(=C3)C)CO)C(C)(C)C)O)C(C)C

InChI

InChI=1S/C27H36O4S2/c1-16(2)27(10-8-22-17(3)9-11-32-22)14-21(29)24(25(30)31-27)33-23-12-18(4)19(15-28)13-20(23)26(5,6)7/h9,11-13,16,28-29H,8,10,14-15H2,1-7H3

InChIKey

ROVUOBCAKKWKFN-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(3-methylthiophen-2-yl)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]+	489.21278	213.8
[M+Na]+	511.19472	219.6
[M-H]-	487.19822	220.8
[M+NH4]+	506.23932	224.0
[M+K]+	527.16866	214.4
[M+H-H2O]+	471.20276	208.5
[M+HCOO]-	533.20370	217.7
[M+CH3COO]-	547.21935	235.7
[M+Na-2H]-	509.18017	208.7
[M]+	488.20495	220.3
[M]-	488.20605	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.21278

213.8

[M+Na]+

511.19472

219.6

[M-H]-

487.19822

220.8

[M+NH4]+

506.23932

224.0

[M+K]+

527.16866

214.4

[M+H-H2O]+

471.20276

208.5

[M+HCOO]-

533.20370

217.7

[M+CH3COO]-

547.21935

235.7

[M+Na-2H]-

509.18017

208.7

[M]+

488.20495

220.3

[M]-

488.20605

220.3

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

Chembl78320

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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