Dimepregnen (C23H36O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C(=O)C)C)C)O)C

InChI

InChI=1S/C23H36O2/c1-13-10-17-18(22(4)8-6-16(25)12-19(13)22)7-9-23(5)20(17)11-14(2)21(23)15(3)24/h12-14,16-18,20-21,25H,6-11H2,1-5H3/t13-,14+,16-,17+,18-,20-,21+,22+,23-/m0/s1

InChIKey

ATEJLEVEJWUXMA-XGYZZIOMSA-N

Compound name

1-[(3S,6S,8S,9S,10R,13S,14S,16R,17S)-3-hydroxy-6,10,13,16-tetramethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

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]+	345.278826	187.7
[M+Na]+	367.260768	192.8
[M-H]-	343.264274	190.7
[M+NH4]+	362.305373	209.5
[M+K]+	383.234708	186.8
[M+H-H2O]+	327.268810	182.1
[M+HCOO]-	389.269751	194.7
[M+CH3COO]-	403.285401	216.7
[M+Na-2H]-	365.246216	184.3
[M]+	344.27100142	181.6
[M]-	344.27209858	181.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.278826

187.7

[M+Na]+

367.260768

192.8

[M-H]-

343.264274

190.7

[M+NH4]+

362.305373

209.5

[M+K]+

383.234708

186.8

[M+H-H2O]+

327.268810

182.1

[M+HCOO]-

389.269751

194.7

[M+CH3COO]-

403.285401

216.7

[M+Na-2H]-

365.246216

184.3

[M]+

344.27100142

181.6

[M]-

344.27209858

181.6

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

Dimepregnen

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe