PubChemLite - Ulipristal acetate (C30H37NO4)

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)N(C)C)C)OC(=O)C

InChI

InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1

InChIKey

OOLLAFOLCSJHRE-ZHAKMVSLSA-N

Compound name

[(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-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]+	476.27953	216.4
[M+Na]+	498.26147	219.8
[M-H]-	474.26497	224.5
[M+NH4]+	493.30607	232.5
[M+K]+	514.23541	215.6
[M+H-H2O]+	458.26951	207.5
[M+HCOO]-	520.27045	226.3
[M+CH3COO]-	534.28610	246.4
[M+Na-2H]-	496.24692	212.2
[M]+	475.27170	214.6
[M]-	475.27280	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.27953

216.4

[M+Na]+

498.26147

219.8

[M-H]-

474.26497

224.5

[M+NH4]+

493.30607

232.5

[M+K]+

514.23541

215.6

[M+H-H2O]+

458.26951

207.5

[M+HCOO]-

520.27045

226.3

[M+CH3COO]-

534.28610

246.4

[M+Na-2H]-

496.24692

212.2

[M]+

475.27170

214.6

[M]-

475.27280

214.6

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

Ulipristal acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe