CID 497825

Chembl453562

Structural Information

Molecular Formula
C15H22O3
SMILES
CC1=CC(=C(C=C1)[C@@H](C)CCCC(C)C(=O)O)O
InChI
InChI=1S/C15H22O3/c1-10-7-8-13(14(16)9-10)11(2)5-4-6-12(3)15(17)18/h7-9,11-12,16H,4-6H2,1-3H3,(H,17,18)/t11-,12?/m0/s1
InChIKey
AJPJDNFISJPKSE-PXYINDEMSA-N
Compound name
(6S)-6-(2-hydroxy-4-methylphenyl)-2-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

250.15689 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 160.1
[M+Na]+ 273.14611 165.4
[M-H]- 249.14961 160.8
[M+NH4]+ 268.19071 176.1
[M+K]+ 289.12005 162.8
[M+H-H2O]+ 233.15415 154.3
[M+HCOO]- 295.15509 177.5
[M+CH3COO]- 309.17074 194.5
[M+Na-2H]- 271.13156 159.0
[M]+ 250.15634 161.0
[M]- 250.15744 161.0
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.