PubChemLite - Cholesterol methyl ether (C28H48O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC)C)C

InChI

InChI=1S/C28H48O/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29-6)14-16-27(21,4)26(23)15-17-28(24,25)5/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

InChIKey

RCXPTZJNVLDKKV-PXBBAZSNSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-3-methoxy-10,13-dimethyl-17-[(2R)-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]+	401.37778	209.6
[M+Na]+	423.35972	210.5
[M-H]-	399.36322	212.1
[M+NH4]+	418.40432	229.1
[M+K]+	439.33366	204.5
[M+H-H2O]+	383.36776	202.1
[M+HCOO]-	445.36870	214.9
[M+CH3COO]-	459.38435	230.6
[M+Na-2H]-	421.34517	203.2
[M]+	400.36995	204.3
[M]-	400.37105	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.37778

209.6

[M+Na]+

423.35972

210.5

[M-H]-

399.36322

212.1

[M+NH4]+

418.40432

229.1

[M+K]+

439.33366

204.5

[M+H-H2O]+

383.36776

202.1

[M+HCOO]-

445.36870

214.9

[M+CH3COO]-

459.38435

230.6

[M+Na-2H]-

421.34517

203.2

[M]+

400.36995

204.3

[M]-

400.37105

204.3

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

Cholesterol methyl ether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe