PubChemLite - Formebolone (C21H28O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H28O4/c1-19-9-12(11-22)16(23)8-13(19)4-5-14-15-6-7-21(3,25)20(15,2)10-17(24)18(14)19/h8-9,11,14-15,17-18,24-25H,4-7,10H2,1-3H3/t14-,15-,17+,18+,19-,20-,21-/m0/s1

InChIKey

AMVODTGMYSRMNP-GNIMZFFESA-N

Compound name

(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carbaldehyde

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]+	345.20604	182.0
[M+Na]+	367.18798	191.1
[M+NH4]+	362.23258	194.2
[M+K]+	383.16192	181.0
[M-H]-	343.19148	183.1
[M+Na-2H]-	365.17343	184.9
[M]+	344.19821	183.9
[M]-	344.19931	183.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.20604

182.0

[M+Na]+

367.18798

191.1

[M+NH4]+

362.23258

194.2

[M+K]+

383.16192

181.0

[M-H]-

343.19148

183.1

[M+Na-2H]-

365.17343

184.9

[M]+

344.19821

183.9

[M]-

344.19931

183.9

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

Formebolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe