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 152.7
[M+Na]+ 261.10973 159.3
[M-H]- 237.11323 155.3
[M+NH4]+ 256.15433 174.6
[M+K]+ 277.08367 156.6
[M+H-H2O]+ 221.11777 148.8
[M+HCOO]- 283.11871 169.5
[M+CH3COO]- 297.13436 189.4
[M+Na-2H]- 259.09518 153.6
[M]+ 238.11996 150.5
[M]- 238.12106 150.5
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.