CID 10444703

(3ar,7s,7as)-7-isobutyl-5-methyl-6-oxo-3,3a,7,7a-tetrahydroindene-1-carboxylic acid

Structural Information

Molecular Formula
C15H20O3
SMILES
CC1=C[C@H]2CC=C([C@@H]2[C@@H](C1=O)CC(C)C)C(=O)O
InChI
InChI=1S/C15H20O3/c1-8(2)6-12-13-10(7-9(3)14(12)16)4-5-11(13)15(17)18/h5,7-8,10,12-13H,4,6H2,1-3H3,(H,17,18)/t10-,12+,13-/m1/s1
InChIKey
PAAFIIOBYWWYMS-KGYLQXTDSA-N
Compound name
(3aR,7S,7aS)-5-methyl-7-(2-methylpropyl)-6-oxo-3,3a,7,7a-tetrahydroindene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

248.14125 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.14853 157.3
[M+Na]+ 271.13047 164.5
[M-H]- 247.13397 160.5
[M+NH4]+ 266.17507 177.2
[M+K]+ 287.10441 161.4
[M+H-H2O]+ 231.13851 152.6
[M+HCOO]- 293.13945 174.9
[M+CH3COO]- 307.15510 195.9
[M+Na-2H]- 269.11592 155.7
[M]+ 248.14070 157.3
[M]- 248.14180 157.3
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.