PubChemLite - Ulipristal (C28H35NO3)

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)O

InChI

InChI=1S/C28H35NO3/c1-17(30)28(32)14-13-25-23-11-7-19-15-21(31)10-12-22(19)26(23)24(16-27(25,28)2)18-5-8-20(9-6-18)29(3)4/h5-6,8-9,15,23-25,32H,7,10-14,16H2,1-4H3/t23-,24+,25-,27-,28-/m0/s1

InChIKey

HKDLNTKNLJPAIY-WKWWZUSTSA-N

Compound name

(8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-17-hydroxy-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]+	434.26898	207.1
[M+Na]+	456.25092	217.2
[M+NH4]+	451.29552	218.4
[M+K]+	472.22486	207.6
[M-H]-	432.25442	212.1
[M+Na-2H]-	454.23637	211.3
[M]+	433.26115	210.2
[M]-	433.26225	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.26898

207.1

[M+Na]+

456.25092

217.2

[M+NH4]+

451.29552

218.4

[M+K]+

472.22486

207.6

[M-H]-

432.25442

212.1

[M+Na-2H]-

454.23637

211.3

[M]+

433.26115

210.2

[M]-

433.26225

210.2

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

Ulipristal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe