PubChemLite - 6beta-hydroxyfluoxymesterone (C20H29FO4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1[C@@H](C[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O)F)O

InChI

InChI=1S/C20H29FO4/c1-17-6-4-11(22)8-14(17)15(23)9-13-12-5-7-19(3,25)18(12,2)10-16(24)20(13,17)21/h8,12-13,15-16,23-25H,4-7,9-10H2,1-3H3/t12-,13-,15+,16-,17-,18-,19-,20-/m0/s1

InChIKey

SAMKMXPGYNTUIZ-SIZAIIQISA-N

Compound name

(6R,8S,9R,10S,11S,13S,14S,17S)-9-fluoro-6,11,17-trihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-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]+	353.21228	183.5
[M+Na]+	375.19422	192.0
[M-H]-	351.19772	183.8
[M+NH4]+	370.23882	207.7
[M+K]+	391.16816	185.6
[M+H-H2O]+	335.20226	178.7
[M+HCOO]-	397.20320	188.9
[M+CH3COO]-	411.21885	192.0
[M+Na-2H]-	373.17967	184.9
[M]+	352.20445	177.3
[M]-	352.20555	177.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.21228

183.5

[M+Na]+

375.19422

192.0

[M-H]-

351.19772

183.8

[M+NH4]+

370.23882

207.7

[M+K]+

391.16816

185.6

[M+H-H2O]+

335.20226

178.7

[M+HCOO]-

397.20320

188.9

[M+CH3COO]-

411.21885

192.0

[M+Na-2H]-

373.17967

184.9

[M]+

352.20445

177.3

[M]-

352.20555

177.3

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

6beta-hydroxyfluoxymesterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe