PubChemLite - 18-hydroxypregna-1,4,20-trien-3-one (C21H28O2)

Structural Information

Molecular Formula

SMILES

C[C@]12C=CC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C=C)CO

InChI

InChI=1S/C21H28O2/c1-3-14-5-7-19-17-6-4-15-12-16(23)8-10-20(15,2)18(17)9-11-21(14,19)13-22/h3,8,10,12,14,17-19,22H,1,4-7,9,11,13H2,2H3/t14-,17+,18-,19-,20-,21-/m0/s1

InChIKey

LPXBEBAANZZYRB-HIQBCGIASA-N

Compound name

(8R,9S,10R,13S,14S,17R)-17-ethenyl-13-(hydroxymethyl)-10-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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]+	313.21620	178.0
[M+Na]+	335.19814	184.0
[M-H]-	311.20164	181.3
[M+NH4]+	330.24274	200.7
[M+K]+	351.17208	176.9
[M+H-H2O]+	295.20618	171.6
[M+HCOO]-	357.20712	188.7
[M+CH3COO]-	371.22277	187.2
[M+Na-2H]-	333.18359	178.8
[M]+	312.20837	171.9
[M]-	312.20947	171.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

313.21620

178.0

[M+Na]+

335.19814

184.0

[M-H]-

311.20164

181.3

[M+NH4]+

330.24274

200.7

[M+K]+

351.17208

176.9

[M+H-H2O]+

295.20618

171.6

[M+HCOO]-

357.20712

188.7

[M+CH3COO]-

371.22277

187.2

[M+Na-2H]-

333.18359

178.8

[M]+

312.20837

171.9

[M]-

312.20947

171.9

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

18-hydroxypregna-1,4,20-trien-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe