PubChemLite - 3-(2-tert-butyl-4-hydroxymethyl-5-methyl-phenylsulfanyl)-4-hydroxy-6-[2-(5-hydroxymethyl-thiophen-3-yl)-ethyl]-5,6-dihydro-pyran-2-one (C24H30O5S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H30O5S2/c1-14-7-21(19(24(2,3)4)9-16(14)11-25)31-22-20(27)10-17(29-23(22)28)6-5-15-8-18(12-26)30-13-15/h7-9,13,17,25-27H,5-6,10-12H2,1-4H3

InChIKey

GVAINXZYRALUOO-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-3-yl]ethyl]-2,3-dihydropyran-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]+	463.16075	208.6
[M+Na]+	485.14269	214.6
[M-H]-	461.14619	214.7
[M+NH4]+	480.18729	217.1
[M+K]+	501.11663	208.5
[M+H-H2O]+	445.15073	202.7
[M+HCOO]-	507.15167	213.2
[M+CH3COO]-	521.16732	226.9
[M+Na-2H]-	483.12814	203.5
[M]+	462.15292	213.7
[M]-	462.15402	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.16075

208.6

[M+Na]+

485.14269

214.6

[M-H]-

461.14619

214.7

[M+NH4]+

480.18729

217.1

[M+K]+

501.11663

208.5

[M+H-H2O]+

445.15073

202.7

[M+HCOO]-

507.15167

213.2

[M+CH3COO]-

521.16732

226.9

[M+Na-2H]-

483.12814

203.5

[M]+

462.15292

213.7

[M]-

462.15402

213.7

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

3-(2-tert-butyl-4-hydroxymethyl-5-methyl-phenylsulfanyl)-4-hydroxy-6-[2-(5-hydroxymethyl-thiophen-3-yl)-ethyl]-5,6-dihydro-pyran-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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