PubChemLite - Telapristone (C29H37NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H37NO4/c1-28-16-24(18-5-8-20(9-6-18)30(2)3)27-22-12-10-21(31)15-19(22)7-11-23(27)25(28)13-14-29(28,33)26(32)17-34-4/h5-6,8-9,15,23-25,33H,7,10-14,16-17H2,1-4H3/t23-,24+,25-,28-,29-/m0/s1

InChIKey

BHERMCLNVOVDPU-DQFOBABISA-N

Compound name

(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(2-methoxyacetyl)-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]+	464.27953	213.8
[M+Na]+	486.26147	217.3
[M-H]-	462.26497	220.7
[M+NH4]+	481.30607	229.8
[M+K]+	502.23541	212.4
[M+H-H2O]+	446.26951	204.9
[M+HCOO]-	508.27045	223.4
[M+CH3COO]-	522.28610	241.8
[M+Na-2H]-	484.24692	210.8
[M]+	463.27170	211.3
[M]-	463.27280	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.27953

213.8

[M+Na]+

486.26147

217.3

[M-H]-

462.26497

220.7

[M+NH4]+

481.30607

229.8

[M+K]+

502.23541

212.4

[M+H-H2O]+

446.26951

204.9

[M+HCOO]-

508.27045

223.4

[M+CH3COO]-

522.28610

241.8

[M+Na-2H]-

484.24692

210.8

[M]+

463.27170

211.3

[M]-

463.27280

211.3

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

Telapristone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe