Cortodoxone (C21H30O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1

InChIKey

WHBHBVVOGNECLV-OBQKJFGGSA-N

Compound name

(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-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]+	347.221696	185.4
[M+Na]+	369.203638	190.6
[M-H]-	345.207144	187.0
[M+NH4]+	364.248243	207.7
[M+K]+	385.177578	184.9
[M+H-H2O]+	329.211680	180.2
[M+HCOO]-	391.212621	192.2
[M+CH3COO]-	405.228271	209.5
[M+Na-2H]-	367.189086	185.7
[M]+	346.21387142	179.2
[M]-	346.21496858	179.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.221696

185.4

[M+Na]+

369.203638

190.6

[M-H]-

345.207144

187.0

[M+NH4]+

364.248243

207.7

[M+K]+

385.177578

184.9

[M+H-H2O]+

329.211680

180.2

[M+HCOO]-

391.212621

192.2

[M+CH3COO]-

405.228271

209.5

[M+Na-2H]-

367.189086

185.7

[M]+

346.21387142

179.2

[M]-

346.21496858

179.2

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

Cortodoxone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe