CID 56842764

17,21-dihydroxypregn-4-ene-3,11,20-trione 21-pivalate

Structural Information

Molecular Formula
C26H36O6
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)C(C)(C)C)O)C
InChI
InChI=1S/C26H36O6/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h12,17-18,21,31H,6-11,13-14H2,1-5H3/t17-,18-,21+,24-,25-,26-/m0/s1
InChIKey
VHNVULANWDGFPT-MOAAPXTLSA-N
Compound name
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.2512 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.25848 206.0
[M+Na]+ 467.24042 210.3
[M-H]- 443.24392 208.3
[M+NH4]+ 462.28502 224.9
[M+K]+ 483.21436 206.6
[M+H-H2O]+ 427.24846 202.0
[M+HCOO]- 489.24940 210.5
[M+CH3COO]- 503.26505 230.7
[M+Na-2H]- 465.22587 205.7
[M]+ 444.25065 204.2
[M]- 444.25175 204.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.