PubChemLite - Hydroxy mifepristone (C29H35NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H35NO3/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,7,10-13,15-16,18H2,1-3H3/t24-,25+,26-,28-,29-/m0/s1

InChIKey

ULLTWLWXPJPTQG-GCNJZUOMSA-N

Compound name

(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-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]+	446.26898	217.1
[M+Na]+	468.25092	226.4
[M-H]-	444.25442	221.1
[M+NH4]+	463.29552	232.1
[M+K]+	484.22486	211.9
[M+H-H2O]+	428.25896	203.8
[M+HCOO]-	490.25990	222.1
[M+CH3COO]-	504.27555	222.3
[M+Na-2H]-	466.23637	213.4
[M]+	445.26115	207.3
[M]-	445.26225	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.26898

217.1

[M+Na]+

468.25092

226.4

[M-H]-

444.25442

221.1

[M+NH4]+

463.29552

232.1

[M+K]+

484.22486

211.9

[M+H-H2O]+

428.25896

203.8

[M+HCOO]-

490.25990

222.1

[M+CH3COO]-

504.27555

222.3

[M+Na-2H]-

466.23637

213.4

[M]+

445.26115

207.3

[M]-

445.26225

207.3

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

Hydroxy mifepristone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe