21-hydroxypregn-4-ene-3,11,20-trione 21-pivalate (C26H36O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@H]4C(=O)COC(=O)C(C)(C)C)C

InChI

InChI=1S/C26H36O5/c1-24(2,3)23(30)31-14-21(29)19-9-8-18-17-7-6-15-12-16(27)10-11-25(15,4)22(17)20(28)13-26(18,19)5/h12,17-19,22H,6-11,13-14H2,1-5H3/t17-,18-,19+,22+,25-,26-/m0/s1

InChIKey

MFNKUOBOAMIHNU-HEDGWYKQSA-N

Compound name

[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[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]+	429.263576	204.2
[M+Na]+	451.245518	207.9
[M-H]-	427.249024	207.7
[M+NH4]+	446.290123	222.5
[M+K]+	467.219458	204.0
[M+H-H2O]+	411.253560	199.2
[M+HCOO]-	473.254501	210.2
[M+CH3COO]-	487.270151	231.0
[M+Na-2H]-	449.230966	202.1
[M]+	428.25575142	202.0
[M]-	428.25684858	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.263576

204.2

[M+Na]+

451.245518

207.9

[M-H]-

427.249024

207.7

[M+NH4]+

446.290123

222.5

[M+K]+

467.219458

204.0

[M+H-H2O]+

411.253560

199.2

[M+HCOO]-

473.254501

210.2

[M+CH3COO]-

487.270151

231.0

[M+Na-2H]-

449.230966

202.1

[M]+

428.25575142

202.0

[M]-

428.25684858

202.0

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

21-hydroxypregn-4-ene-3,11,20-trione 21-pivalate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe