PubChemLite - Dihydrocholesterol (C27H48O)

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[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1

InChIKey

QYIXCDOBOSTCEI-QCYZZNICSA-N

Compound name

(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

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]+	389.37778	205.6
[M+Na]+	411.35972	211.9
[M+NH4]+	406.40432	217.6
[M+K]+	427.33366	201.9
[M-H]-	387.36322	207.9
[M+Na-2H]-	409.34517	205.0
[M]+	388.36995	207.3
[M]-	388.37105	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.37778

205.6

[M+Na]+

411.35972

211.9

[M+NH4]+

406.40432

217.6

[M+K]+

427.33366

201.9

[M-H]-

387.36322

207.9

[M+Na-2H]-

409.34517

205.0

[M]+

388.36995

207.3

[M]-

388.37105

207.3

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

Dihydrocholesterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe