PubChemLite - Mpoe cholesterol (C30H52O2)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCOC)C)C

InChI

InChI=1S/C30H52O2/c1-21(2)8-7-9-22(3)26-12-13-27-25-11-10-23-20-24(32-19-18-31-6)14-16-29(23,4)28(25)15-17-30(26,27)5/h10,21-22,24-28H,7-9,11-20H2,1-6H3

InChIKey

PIUHQZRZWFGGJL-UHFFFAOYSA-N

Compound name

3-(2-methoxyethoxy)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

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]+	445.40401	221.5
[M+Na]+	467.38595	221.2
[M-H]-	443.38945	223.3
[M+NH4]+	462.43055	239.0
[M+K]+	483.35989	215.5
[M+H-H2O]+	427.39399	213.6
[M+HCOO]-	489.39493	226.2
[M+CH3COO]-	503.41058	238.3
[M+Na-2H]-	465.37140	214.3
[M]+	444.39618	218.3
[M]-	444.39728	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.40401

221.5

[M+Na]+

467.38595

221.2

[M-H]-

443.38945

223.3

[M+NH4]+

462.43055

239.0

[M+K]+

483.35989

215.5

[M+H-H2O]+

427.39399

213.6

[M+HCOO]-

489.39493

226.2

[M+CH3COO]-

503.41058

238.3

[M+Na-2H]-

465.37140

214.3

[M]+

444.39618

218.3

[M]-

444.39728

218.3

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

Mpoe cholesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe