17-hydroxy-11,20-dioxopregnane-3,21-diyl diacetate (C25H36O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H36O7/c1-14(26)31-13-21(29)25(30)10-8-19-18-6-5-16-11-17(32-15(2)27)7-9-23(16,3)22(18)20(28)12-24(19,25)4/h16-19,22,30H,5-13H2,1-4H3

InChIKey

PXQRJZNDFRAFTF-UHFFFAOYSA-N

Compound name

[2-(3-acetyloxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[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]+	449.253376	205.2
[M+Na]+	471.235318	208.1
[M-H]-	447.238824	206.8
[M+NH4]+	466.279923	223.5
[M+K]+	487.209258	205.3
[M+H-H2O]+	431.243360	200.9
[M+HCOO]-	493.244301	209.2
[M+CH3COO]-	507.259951	231.0
[M+Na-2H]-	469.220766	202.2
[M]+	448.24555142	202.9
[M]-	448.24664858	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.253376

205.2

[M+Na]+

471.235318

208.1

[M-H]-

447.238824

206.8

[M+NH4]+

466.279923

223.5

[M+K]+

487.209258

205.3

[M+H-H2O]+

431.243360

200.9

[M+HCOO]-

493.244301

209.2

[M+CH3COO]-

507.259951

231.0

[M+Na-2H]-

469.220766

202.2

[M]+

448.24555142

202.9

[M]-

448.24664858

202.9

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

17-hydroxy-11,20-dioxopregnane-3,21-diyl diacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe