PubChemLite - Telapristone acetate (C31H39NO5)

Structural Information

Molecular Formula

SMILES

CC(=O)O[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)C(=O)COC

InChI

InChI=1S/C31H39NO5/c1-19(33)37-31(28(35)18-36-5)15-14-27-25-12-8-21-16-23(34)11-13-24(21)29(25)26(17-30(27,31)2)20-6-9-22(10-7-20)32(3)4/h6-7,9-10,16,25-27H,8,11-15,17-18H2,1-5H3/t25-,26+,27-,30-,31-/m0/s1

InChIKey

JVBGZFRPTRKSBB-MJBQOYBXSA-N

Compound name

[(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

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]+	506.29012	223.2
[M+Na]+	528.27206	225.8
[M-H]-	504.27556	231.0
[M+NH4]+	523.31666	237.9
[M+K]+	544.24600	222.3
[M+H-H2O]+	488.28010	214.1
[M+HCOO]-	550.28104	232.8
[M+CH3COO]-	564.29669	251.4
[M+Na-2H]-	526.25751	219.0
[M]+	505.28229	223.1
[M]-	505.28339	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.29012

223.2

[M+Na]+

528.27206

225.8

[M-H]-

504.27556

231.0

[M+NH4]+

523.31666

237.9

[M+K]+

544.24600

222.3

[M+H-H2O]+

488.28010

214.1

[M+HCOO]-

550.28104

232.8

[M+CH3COO]-

564.29669

251.4

[M+Na-2H]-

526.25751

219.0

[M]+

505.28229

223.1

[M]-

505.28339

223.1

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

Telapristone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe