PubChemLite - 5beta-cholestane-3alpha,7alpha-diol (C27H48O2)

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

InChI

InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1

InChIKey

APYVEUGLZHAHDJ-TVRYRFOISA-N

Compound name

(3R,5S,7R,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]phenanthrene-3,7-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]+	405.37270	209.1
[M+Na]+	427.35464	209.5
[M-H]-	403.35814	208.9
[M+NH4]+	422.39924	227.2
[M+K]+	443.32858	203.1
[M+H-H2O]+	387.36268	203.3
[M+HCOO]-	449.36362	210.4
[M+CH3COO]-	463.37927	226.9
[M+Na-2H]-	425.34009	201.6
[M]+	404.36487	200.6
[M]-	404.36597	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.37270

209.1

[M+Na]+

427.35464

209.5

[M-H]-

403.35814

208.9

[M+NH4]+

422.39924

227.2

[M+K]+

443.32858

203.1

[M+H-H2O]+

387.36268

203.3

[M+HCOO]-

449.36362

210.4

[M+CH3COO]-

463.37927

226.9

[M+Na-2H]-

425.34009

201.6

[M]+

404.36487

200.6

[M]-

404.36597

200.6

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

5beta-cholestane-3alpha,7alpha-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe