PubChemLite - Onapristone (C29H39NO3)

Structural Information

Molecular Formula

SMILES

C[C@@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(CCCO)O)C5=CC=C(C=C5)N(C)C

InChI

InChI=1S/C29H39NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h5-6,8-9,17,24-26,31,33H,4,7,10-16,18H2,1-3H3/t24-,25+,26-,28+,29+/m0/s1

InChIKey

IEXUMDBQLIVNHZ-YOUGDJEHSA-N

Compound name

(8S,11R,13R,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-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]+	450.30028	213.2
[M+Na]+	472.28222	222.9
[M+NH4]+	467.32682	224.3
[M+K]+	488.25616	212.6
[M-H]-	448.28572	218.1
[M+Na-2H]-	470.26767	216.8
[M]+	449.29245	216.2
[M]-	449.29355	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.30028

213.2

[M+Na]+

472.28222

222.9

[M+NH4]+

467.32682

224.3

[M+K]+

488.25616

212.6

[M-H]-

448.28572

218.1

[M+Na-2H]-

470.26767

216.8

[M]+

449.29245

216.2

[M]-

449.29355

216.2

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

Onapristone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe