17-hydroxy-3,11,20-trioxopregnan-21-yl acetate (C23H32O6)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)C1(CCC2C1(CC(=O)C3C2CCC4C3(CCC(=O)C4)C)C)O

InChI

InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h14,16-17,20,28H,4-12H2,1-3H3

InChIKey

AZCNJEFLSOQGST-UHFFFAOYSA-N

Compound name

[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-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]+	405.227156	195.0
[M+Na]+	427.209098	199.4
[M-H]-	403.212604	197.3
[M+NH4]+	422.253703	215.3
[M+K]+	443.183038	195.4
[M+H-H2O]+	387.217140	190.4
[M+HCOO]-	449.218081	200.7
[M+CH3COO]-	463.233731	222.7
[M+Na-2H]-	425.194546	193.4
[M]+	404.21933142	191.2
[M]-	404.22042858	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.227156

195.0

[M+Na]+

427.209098

199.4

[M-H]-

403.212604

197.3

[M+NH4]+

422.253703

215.3

[M+K]+

443.183038

195.4

[M+H-H2O]+

387.217140

190.4

[M+HCOO]-

449.218081

200.7

[M+CH3COO]-

463.233731

222.7

[M+Na-2H]-

425.194546

193.4

[M]+

404.21933142

191.2

[M]-

404.22042858

191.2

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

17-hydroxy-3,11,20-trioxopregnan-21-yl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe