CID 55245

Mifepristone

Structural Information

Molecular Formula
C29H35NO2
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

compound 2d structure
7
Annotation Hits

6985
References

43289
Patents

429.26678 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.27406 213.5
[M+Na]+ 452.25600 223.3
[M-H]- 428.25950 218.6
[M+NH4]+ 447.30060 229.6
[M+K]+ 468.22994 208.5
[M+H-H2O]+ 412.26404 199.6
[M+HCOO]- 474.26498 219.6
[M+CH3COO]- 488.28063 219.3
[M+Na-2H]- 450.24145 209.7
[M]+ 429.26623 203.8
[M]- 429.26733 203.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.