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

2
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

patents stripe