CID 5869

Hydroxydione sodium succinate

Structural Information

Molecular Formula
C25H36O6
SMILES
C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)COC(=O)CCC(=O)O)C
InChI
InChI=1S/C25H36O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h15,17-20H,3-14H2,1-2H3,(H,28,29)/t15-,17+,18+,19+,20-,24+,25+/m1/s1
InChIKey
KLRNMIUKAXHHFS-ZILYODKUSA-N
Compound name
4-[2-[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

300
References

313
Patents

432.2512 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.25848 205.2
[M+Na]+ 455.24042 209.2
[M+NH4]+ 450.28502 213.3
[M+K]+ 471.21436 203.0
[M-H]- 431.24392 203.8
[M+Na-2H]- 453.22587 202.9
[M]+ 432.25065 205.0
[M]- 432.25175 205.0
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

patents stripe