PubChemLite - Oxabolone (C18H26O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C(C(=O)CC[C@H]34)O

InChI

InChI=1S/C18H26O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h10-12,14,16,20-21H,2-9H2,1H3/t10-,11-,12-,14+,16+,18+/m1/s1

InChIKey

GXHBCWCMYVTJOW-YGRHGMIBSA-N

Compound name

(8R,9S,10R,13S,14S,17S)-4,17-dihydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

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]+	291.19548	169.6
[M+Na]+	313.17742	174.8
[M-H]-	289.18092	171.7
[M+NH4]+	308.22202	190.8
[M+K]+	329.15136	169.0
[M+H-H2O]+	273.18546	164.4
[M+HCOO]-	335.18640	178.4
[M+CH3COO]-	349.20205	178.6
[M+Na-2H]-	311.16287	169.3
[M]+	290.18765	161.7
[M]-	290.18875	161.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

291.19548

169.6

[M+Na]+

313.17742

174.8

[M-H]-

289.18092

171.7

[M+NH4]+

308.22202

190.8

[M+K]+

329.15136

169.0

[M+H-H2O]+

273.18546

164.4

[M+HCOO]-

335.18640

178.4

[M+CH3COO]-

349.20205

178.6

[M+Na-2H]-

311.16287

169.3

[M]+

290.18765

161.7

[M]-

290.18875

161.7

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

Oxabolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe