PubChemLite - 1-androstenediol (C19H30O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C=C[C@@H](C4)O)C

InChI

InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12-17,20-21H,3-6,8,10-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1

InChIKey

RZFGPAMUAXASRE-YSZCXEEOSA-N

Compound name

(3R,5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-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]+	291.23186	173.5
[M+Na]+	313.21380	178.4
[M-H]-	289.21730	175.3
[M+NH4]+	308.25840	196.5
[M+K]+	329.18774	172.2
[M+H-H2O]+	273.22184	167.8
[M+HCOO]-	335.22278	181.5
[M+CH3COO]-	349.23843	182.1
[M+Na-2H]-	311.19925	173.9
[M]+	290.22403	165.0
[M]-	290.22513	165.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

291.23186

173.5

[M+Na]+

313.21380

178.4

[M-H]-

289.21730

175.3

[M+NH4]+

308.25840

196.5

[M+K]+

329.18774

172.2

[M+H-H2O]+

273.22184

167.8

[M+HCOO]-

335.22278

181.5

[M+CH3COO]-

349.23843

182.1

[M+Na-2H]-

311.19925

173.9

[M]+

290.22403

165.0

[M]-

290.22513

165.0

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

1-androstenediol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe