CID 129012002

Abiraterone n-oxide

Structural Information

Molecular Formula
C24H31NO2
SMILES
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4C5=C[N+](=CC=C5)[O-])C)O
InChI
InChI=1S/C24H31NO2/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25(27)15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1
InChIKey
CZKQCNRNNUYEPR-VJLLXTKPSA-N
Compound name
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1-oxidopyridin-1-ium-3-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

365.23547 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.24275 193.8
[M+Na]+ 388.22469 198.2
[M-H]- 364.22819 197.6
[M+NH4]+ 383.26929 211.2
[M+K]+ 404.19863 186.2
[M+H-H2O]+ 348.23273 188.4
[M+HCOO]- 410.23367 202.0
[M+CH3COO]- 424.24932 206.8
[M+Na-2H]- 386.21014 195.4
[M]+ 365.23492 184.6
[M]- 365.23602 184.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.