Mifepristone (C29H35NO2)

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)C)C)O

InChI

InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1

InChIKey

VKHAHZOOUSRJNA-GCNJZUOMSA-N

Compound name

(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-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]+	430.274056	213.5
[M+Na]+	452.255998	223.3
[M-H]-	428.259504	218.6
[M+NH4]+	447.300603	229.6
[M+K]+	468.229938	208.5
[M+H-H2O]+	412.264040	199.6
[M+HCOO]-	474.264981	219.6
[M+CH3COO]-	488.280631	219.3
[M+Na-2H]-	450.241446	209.7
[M]+	429.26623142	203.8
[M]-	429.26732858	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.274056

213.5

[M+Na]+

452.255998

223.3

[M-H]-

428.259504

218.6

[M+NH4]+

447.300603

229.6

[M+K]+

468.229938

208.5

[M+H-H2O]+

412.264040

199.6

[M+HCOO]-

474.264981

219.6

[M+CH3COO]-

488.280631

219.3

[M+Na-2H]-

450.241446

209.7

[M]+

429.26623142

203.8

[M]-

429.26732858

203.8

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

Mifepristone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe