PubChemLite - Desoxycorticosterone pivalate (C26H38O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)COC(=O)C(C)(C)C)CCC4=CC(=O)CC[C@]34C

InChI

InChI=1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3/t18-,19-,20-,21+,25-,26-/m0/s1

InChIKey

VVOIQBFMTVCINR-WWMZEODYSA-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] 2,2-dimethylpropanoate

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]+	415.28428	204.6
[M+Na]+	437.26622	207.3
[M-H]-	413.26972	207.7
[M+NH4]+	432.31082	223.3
[M+K]+	453.24016	203.0
[M+H-H2O]+	397.27426	199.0
[M+HCOO]-	459.27520	210.2
[M+CH3COO]-	473.29085	228.2
[M+Na-2H]-	435.25167	202.2
[M]+	414.27645	201.0
[M]-	414.27755	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.28428

204.6

[M+Na]+

437.26622

207.3

[M-H]-

413.26972

207.7

[M+NH4]+

432.31082

223.3

[M+K]+

453.24016

203.0

[M+H-H2O]+

397.27426

199.0

[M+HCOO]-

459.27520

210.2

[M+CH3COO]-

473.29085

228.2

[M+Na-2H]-

435.25167

202.2

[M]+

414.27645

201.0

[M]-

414.27755

201.0

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

Desoxycorticosterone pivalate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe