PubChemLite - Abiraterone acetate (C26H33NO2)

Structural Information

Molecular Formula

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

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]+	392.25841	200.6
[M+Na]+	414.24035	205.2
[M-H]-	390.24385	206.4
[M+NH4]+	409.28495	218.5
[M+K]+	430.21429	198.7
[M+H-H2O]+	374.24839	189.9
[M+HCOO]-	436.24933	209.8
[M+CH3COO]-	450.26498	207.9
[M+Na-2H]-	412.22580	199.2
[M]+	391.25058	195.5
[M]-	391.25168	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.25841

200.6

[M+Na]+

414.24035

205.2

[M-H]-

390.24385

206.4

[M+NH4]+

409.28495

218.5

[M+K]+

430.21429

198.7

[M+H-H2O]+

374.24839

189.9

[M+HCOO]-

436.24933

209.8

[M+CH3COO]-

450.26498

207.9

[M+Na-2H]-

412.22580

199.2

[M]+

391.25058

195.5

[M]-

391.25168

195.5

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

Abiraterone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe