PubChemLite - Deoxycorticosterone acetate (C23H32O4)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

InChI

InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1

InChIKey

VPGRYOFKCNULNK-ACXQXYJUSA-N

Compound name

[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 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]+	373.23735	192.0
[M+Na]+	395.21929	195.7
[M-H]-	371.22279	195.6
[M+NH4]+	390.26389	212.3
[M+K]+	411.19323	191.2
[M+H-H2O]+	355.22733	185.8
[M+HCOO]-	417.22827	200.3
[M+CH3COO]-	431.24392	219.6
[M+Na-2H]-	393.20474	189.6
[M]+	372.22952	187.8
[M]-	372.23062	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.23735

192.0

[M+Na]+

395.21929

195.7

[M-H]-

371.22279

195.6

[M+NH4]+

390.26389

212.3

[M+K]+

411.19323

191.2

[M+H-H2O]+

355.22733

185.8

[M+HCOO]-

417.22827

200.3

[M+CH3COO]-

431.24392

219.6

[M+Na-2H]-

393.20474

189.6

[M]+

372.22952

187.8

[M]-

372.23062

187.8

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

Deoxycorticosterone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe