CID 11770512

9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate

Structural Information

Molecular Formula
C13H18O4
SMILES
C[C@]12CCC(=O)[C@H]([C@@H]1CCC2=O)CCC(=O)O
InChI
InChI=1S/C13H18O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-9H,2-7H2,1H3,(H,16,17)/t8-,9-,13-/m0/s1
InChIKey
PCCFNLPWOFTZPJ-RVBZMBCESA-N
Compound name
3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

0
Patents

238.12051 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.12779 154.6
[M+Na]+ 261.10973 162.5
[M+NH4]+ 256.15433 162.8
[M+K]+ 277.08367 157.9
[M-H]- 237.11323 153.9
[M+Na-2H]- 259.09518 156.1
[M]+ 238.11996 155.2
[M]- 238.12106 155.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.