CID 86290215

5oh-hip

Structural Information

Molecular Formula
C13H20O4
SMILES
C[C@]12CC[C@H]([C@H]([C@@H]1CCC2=O)CCC(=O)O)O
InChI
InChI=1S/C13H20O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-10,14H,2-7H2,1H3,(H,16,17)/t8-,9-,10+,13-/m0/s1
InChIKey
PTOAZNZPJAHUEF-XHSYRHOGSA-N
Compound name
3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

240.13615 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.14343 155.0
[M+Na]+ 263.12537 160.9
[M-H]- 239.12887 156.1
[M+NH4]+ 258.16997 176.1
[M+K]+ 279.09931 157.8
[M+H-H2O]+ 223.13341 151.3
[M+HCOO]- 285.13435 170.0
[M+CH3COO]- 299.15000 187.7
[M+Na-2H]- 261.11082 155.4
[M]+ 240.13560 151.6
[M]- 240.13670 151.6
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.