PubChemLite - N,n-didesmethylmifepristone (C27H31NO2)

Structural Information

Molecular Formula

SMILES

CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N)C)O

InChI

InChI=1S/C27H31NO2/c1-3-13-27(30)14-12-24-22-10-6-18-15-20(29)9-11-21(18)25(22)23(16-26(24,27)2)17-4-7-19(28)8-5-17/h4-5,7-8,15,22-24,30H,6,9-12,14,16,28H2,1-2H3/t22-,23+,24-,26-,27-/m0/s1

InChIKey

MIPBCIAEOBOEKD-YEEPMTPTSA-N

Compound name

(8S,11R,13S,14S,17S)-11-(4-aminophenyl)-17-hydroxy-13-methyl-17-prop-1-ynyl-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]+	402.24275	207.8
[M+Na]+	424.22469	218.6
[M-H]-	400.22819	211.9
[M+NH4]+	419.26929	224.4
[M+K]+	440.19863	202.8
[M+H-H2O]+	384.23273	194.6
[M+HCOO]-	446.23367	213.7
[M+CH3COO]-	460.24932	213.9
[M+Na-2H]-	422.21014	204.8
[M]+	401.23492	196.0
[M]-	401.23602	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.24275

207.8

[M+Na]+

424.22469

218.6

[M-H]-

400.22819

211.9

[M+NH4]+

419.26929

224.4

[M+K]+

440.19863

202.8

[M+H-H2O]+

384.23273

194.6

[M+HCOO]-

446.23367

213.7

[M+CH3COO]-

460.24932

213.9

[M+Na-2H]-

422.21014

204.8

[M]+

401.23492

196.0

[M]-

401.23602

196.0

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

N,n-didesmethylmifepristone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe