PubChemLite - I-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]2C[C@H]([C@@]45[C@@]3(CC[C@@H]4C5)C)OC)C

InChI

InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-10-11-23-21-16-25(29-6)28-17-20(28)12-15-27(28,5)24(21)13-14-26(22,23)4/h18-25H,7-17H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26-,27-,28+/m1/s1

InChIKey

DSVYQBSADVVKNY-HHZNOXSWSA-N

Compound name

(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane

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	205.1
[M+Na]+	423.35972	209.2
[M-H]-	399.36322	209.9
[M+NH4]+	418.40432	223.7
[M+K]+	439.33366	203.6
[M+H-H2O]+	383.36776	200.3
[M+HCOO]-	445.36870	209.9
[M+CH3COO]-	459.38435	211.6
[M+Na-2H]-	421.34517	198.9
[M]+	400.36995	205.1
[M]-	400.37105	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.37778

205.1

[M+Na]+

423.35972

209.2

[M-H]-

399.36322

209.9

[M+NH4]+

418.40432

223.7

[M+K]+

439.33366

203.6

[M+H-H2O]+

383.36776

200.3

[M+HCOO]-

445.36870

209.9

[M+CH3COO]-

459.38435

211.6

[M+Na-2H]-

421.34517

198.9

[M]+

400.36995

205.1

[M]-

400.37105

205.1

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

I-cholesterol methyl ether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe