PubChemLite - N-desmethyl ulipristal acetate (C29H35NO4)

Structural Information

Molecular Formula

SMILES

CC(=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)NC)C)OC(=O)C

InChI

InChI=1S/C29H35NO4/c1-17(31)29(34-18(2)32)14-13-26-24-11-7-20-15-22(33)10-12-23(20)27(24)25(16-28(26,29)3)19-5-8-21(30-4)9-6-19/h5-6,8-9,15,24-26,30H,7,10-14,16H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1

InChIKey

AQCANMLYXHZIRW-GCNJZUOMSA-N

Compound name

[(8S,11R,13S,14S,17R)-17-acetyl-13-methyl-11-[4-(methylamino)phenyl]-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]+	462.26390	212.8
[M+Na]+	484.24584	216.7
[M-H]-	460.24934	219.9
[M+NH4]+	479.29044	229.0
[M+K]+	500.21978	211.3
[M+H-H2O]+	444.25388	204.1
[M+HCOO]-	506.25482	222.7
[M+CH3COO]-	520.27047	240.6
[M+Na-2H]-	482.23129	209.9
[M]+	461.25607	209.6
[M]-	461.25717	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.26390

212.8

[M+Na]+

484.24584

216.7

[M-H]-

460.24934

219.9

[M+NH4]+

479.29044

229.0

[M+K]+

500.21978

211.3

[M+H-H2O]+

444.25388

204.1

[M+HCOO]-

506.25482

222.7

[M+CH3COO]-

520.27047

240.6

[M+Na-2H]-

482.23129

209.9

[M]+

461.25607

209.6

[M]-

461.25717

209.6

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

N-desmethyl ulipristal acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe