CID 90658697

5oh-hic

Structural Information

Molecular Formula
C11H16O4
SMILES
C[C@]12CC[C@H]([C@H]([C@@H]1CCC2=O)C(=O)O)O
InChI
InChI=1S/C11H16O4/c1-11-5-4-7(12)9(10(14)15)6(11)2-3-8(11)13/h6-7,9,12H,2-5H2,1H3,(H,14,15)/t6-,7+,9-,11-/m0/s1
InChIKey
SGOHPGDCWYIGSZ-NJANEAIBSA-N
Compound name
(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

212.10486 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.11214 145.9
[M+Na]+ 235.09408 152.7
[M-H]- 211.09758 147.4
[M+NH4]+ 230.13868 168.2
[M+K]+ 251.06802 150.1
[M+H-H2O]+ 195.10212 142.5
[M+HCOO]- 257.10306 161.6
[M+CH3COO]- 271.11871 181.7
[M+Na-2H]- 233.07953 147.3
[M]+ 212.10431 141.8
[M]- 212.10541 141.9
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.