CID 9821849

Abiraterone acetate

Structural Information

Molecular Formula
C26H33NO2
SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC=C4C5=CN=CC=C5)C)C
InChI
InChI=1S/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1
InChIKey
UVIQSJCZCSLXRZ-UBUQANBQSA-N
Compound name
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

787
References

13412
Patents

391.25113 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.25841 200.5
[M+Na]+ 414.24035 212.3
[M+NH4]+ 409.28495 212.8
[M+K]+ 430.21429 201.2
[M-H]- 390.24385 205.5
[M+Na-2H]- 412.22580 205.8
[M]+ 391.25058 204.0
[M]- 391.25168 204.0
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