PubChemLite - 15beta-hydroxycyproterone acetate (C24H29ClO5)

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)C5CC5[C@]34C)Cl)C)O)OC(=O)C

InChI

InChI=1S/C24H29ClO5/c1-11(26)24(30-12(2)27)10-20(29)21-14-8-18(25)17-9-19(28)13-7-16(13)23(17,4)15(14)5-6-22(21,24)3/h8-9,13-16,20-21,29H,5-7,10H2,1-4H3/t13?,14-,15+,16?,20?,21-,22+,23+,24+/m1/s1

InChIKey

HRANPRDGABOKNQ-RXHWKJIASA-N

Compound name

[(1S,2S,11R,12S,15R,16S)-15-acetyl-9-chloro-13-hydroxy-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]+	433.17763	199.8
[M+Na]+	455.15957	209.7
[M-H]-	431.16307	204.5
[M+NH4]+	450.20417	216.5
[M+K]+	471.13351	203.8
[M+H-H2O]+	415.16761	197.4
[M+HCOO]-	477.16855	201.5
[M+CH3COO]-	491.18420	230.4
[M+Na-2H]-	453.14502	198.9
[M]+	432.16980	205.3
[M]-	432.17090	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.17763

199.8

[M+Na]+

455.15957

209.7

[M-H]-

431.16307

204.5

[M+NH4]+

450.20417

216.5

[M+K]+

471.13351

203.8

[M+H-H2O]+

415.16761

197.4

[M+HCOO]-

477.16855

201.5

[M+CH3COO]-

491.18420

230.4

[M+Na-2H]-

453.14502

198.9

[M]+

432.16980

205.3

[M]-

432.17090

205.3

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

15beta-hydroxycyproterone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe