PubChemLite - Refchem:156147 (C25H42O4S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC/C=C/1\CC[C@@H]2CCC(=O)O[C@H]2[C@@H]1SCC(=O)O

InChI

InChI=1S/C25H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-16-15-20-17-18-23(28)29-24(20)25(21)30-19-22(26)27/h14,20,24-25H,2-13,15-19H2,1H3,(H,26,27)/b21-14+/t20-,24-,25-/m1/s1

InChIKey

GKTHCWOVKAXGOW-HTJMSZESSA-N

Compound name

2-[[(4aR,7E,8R,8aR)-2-oxo-7-tetradecylidene-4,4a,5,6,8,8a-hexahydro-3H-chromen-8-yl]sulfanyl]acetic acid

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]+	439.28768	210.6
[M+Na]+	461.26962	209.7
[M-H]-	437.27312	210.3
[M+NH4]+	456.31422	219.3
[M+K]+	477.24356	204.6
[M+H-H2O]+	421.27766	202.9
[M+HCOO]-	483.27860	215.2
[M+CH3COO]-	497.29425	229.2
[M+Na-2H]-	459.25507	204.4
[M]+	438.27985	212.9
[M]-	438.28095	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.28768

210.6

[M+Na]+

461.26962

209.7

[M-H]-

437.27312

210.3

[M+NH4]+

456.31422

219.3

[M+K]+

477.24356

204.6

[M+H-H2O]+

421.27766

202.9

[M+HCOO]-

483.27860

215.2

[M+CH3COO]-

497.29425

229.2

[M+Na-2H]-

459.25507

204.4

[M]+

438.27985

212.9

[M]-

438.28095

212.9

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

Refchem:156147

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe