PubChemLite - Cholesta-5,7-diene-1alpha,3beta-diol (C27H44O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3([C@H](C[C@@H](C4)O)O)C)C

InChI

InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)16-25(29)27(19,5)24(21)13-14-26(22,23)4/h9-10,17-18,20,22-25,28-29H,6-8,11-16H2,1-5H3/t18-,20-,22-,23+,24+,25+,26-,27+/m1/s1

InChIKey

PJEIBQWLLDBCCO-FDUUVPPLSA-N

Compound name

(1S,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol

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]+	401.34142	206.6
[M+Na]+	423.32336	209.0
[M-H]-	399.32686	207.4
[M+NH4]+	418.36796	225.1
[M+K]+	439.29730	202.4
[M+H-H2O]+	383.33140	200.5
[M+HCOO]-	445.33234	210.9
[M+CH3COO]-	459.34799	226.0
[M+Na-2H]-	421.30881	201.0
[M]+	400.33359	201.1
[M]-	400.33469	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.34142

206.6

[M+Na]+

423.32336

209.0

[M-H]-

399.32686

207.4

[M+NH4]+

418.36796

225.1

[M+K]+

439.29730

202.4

[M+H-H2O]+

383.33140

200.5

[M+HCOO]-

445.33234

210.9

[M+CH3COO]-

459.34799

226.0

[M+Na-2H]-

421.30881

201.0

[M]+

400.33359

201.1

[M]-

400.33469

201.1

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

Cholesta-5,7-diene-1alpha,3beta-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe