CID 13559281

Ulipristal

Structural Information

Molecular Formula
C28H35NO3
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

compound 2d structure
6
Annotation Hits

103
References

429
Patents

433.2617 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.26898 206.8
[M+Na]+ 456.25092 211.1
[M-H]- 432.25442 214.1
[M+NH4]+ 451.29552 224.3
[M+K]+ 472.22486 205.5
[M+H-H2O]+ 416.25896 198.2
[M+HCOO]- 478.25990 216.7
[M+CH3COO]- 492.27555 214.1
[M+Na-2H]- 454.23637 203.9
[M]+ 433.26115 202.6
[M]- 433.26225 202.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe