Roxibolone (C21H28O5)

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)O)C)O

InChI

InChI=1S/C21H28O5/c1-19-9-13(18(24)25)15(22)8-11(19)4-5-12-14-6-7-21(3,26)20(14,2)10-16(23)17(12)19/h8-9,12,14,16-17,23,26H,4-7,10H2,1-3H3,(H,24,25)/t12-,14-,16-,17+,19-,20-,21-/m0/s1

InChIKey

JOFBZBDWOWPUMO-QARKFJNLSA-N

Compound name

(8S,9S,10R,11S,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-carboxylic acid

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]+	361.200936	185.1
[M+Na]+	383.182878	192.5
[M-H]-	359.186384	186.6
[M+NH4]+	378.227483	206.8
[M+K]+	399.156818	187.0
[M+H-H2O]+	343.190920	181.1
[M+HCOO]-	405.191861	192.0
[M+CH3COO]-	419.207511	211.9
[M+Na-2H]-	381.168326	185.7
[M]+	360.19311142	181.3
[M]-	360.19420858	181.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.200936

185.1

[M+Na]+

383.182878

192.5

[M-H]-

359.186384

186.6

[M+NH4]+

378.227483

206.8

[M+K]+

399.156818

187.0

[M+H-H2O]+

343.190920

181.1

[M+HCOO]-

405.191861

192.0

[M+CH3COO]-

419.207511

211.9

[M+Na-2H]-

381.168326

185.7

[M]+

360.19311142

181.3

[M]-

360.19420858

181.3

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

Roxibolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe