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]+ 213.112136 145.9
[M+Na]+ 235.094078 152.7
[M-H]- 211.097584 147.4
[M+NH4]+ 230.138683 168.2
[M+K]+ 251.068018 150.1
[M+H-H2O]+ 195.102120 142.5
[M+HCOO]- 257.103061 161.6
[M+CH3COO]- 271.118711 181.7
[M+Na-2H]- 233.079526 147.3
[M]+ 212.10431142 141.8
[M]- 212.10540858 141.8
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.