PubChemLite - Abiraterone decanoate (C34H49NO2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=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/C34H49NO2/c1-4-5-6-7-8-9-10-13-32(36)37-27-18-20-33(2)26(23-27)14-15-28-30-17-16-29(25-12-11-22-35-24-25)34(30,3)21-19-31(28)33/h11-12,14,16,22,24,27-28,30-31H,4-10,13,15,17-21,23H2,1-3H3/t27-,28-,30-,31-,33-,34+/m0/s1

InChIKey

XPCSGTPPHYORKJ-YHXMLEJGSA-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] decanoate

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]+	504.38362	235.2
[M+Na]+	526.36556	245.3
[M+NH4]+	521.41016	246.1
[M+K]+	542.33950	232.3
[M-H]-	502.36906	239.7
[M+Na-2H]-	524.35101	238.4
[M]+	503.37579	238.3
[M]-	503.37689	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.38362

235.2

[M+Na]+

526.36556

245.3

[M+NH4]+

521.41016

246.1

[M+K]+

542.33950

232.3

[M-H]-

502.36906

239.7

[M+Na-2H]-

524.35101

238.4

[M]+

503.37579

238.3

[M]-

503.37689

238.3

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

Abiraterone decanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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