PubChemLite - Cyproterone acetate (C24H29ClO4)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl)C)OC(=O)C

InChI

InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1

InChIKey

UWFYSQMTEOIJJG-FDTZYFLXSA-N

Compound name

[(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] 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]+	417.18273	199.3
[M+Na]+	439.16467	208.9
[M-H]-	415.16817	204.9
[M+NH4]+	434.20927	217.0
[M+K]+	455.13861	203.0
[M+H-H2O]+	399.17271	195.6
[M+HCOO]-	461.17365	202.3
[M+CH3COO]-	475.18930	207.7
[M+Na-2H]-	437.15012	198.3
[M]+	416.17490	204.2
[M]-	416.17600	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.18273

199.3

[M+Na]+

439.16467

208.9

[M-H]-

415.16817

204.9

[M+NH4]+

434.20927

217.0

[M+K]+

455.13861

203.0

[M+H-H2O]+

399.17271

195.6

[M+HCOO]-

461.17365

202.3

[M+CH3COO]-

475.18930

207.7

[M+Na-2H]-

437.15012

198.3

[M]+

416.17490

204.2

[M]-

416.17600

204.2

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

Cyproterone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe