CID 78319077

(r)-4-(2-hydroxy-5-methylphenyl)-5-methylhexanoic acid

Structural Information

Molecular Formula
C14H20O3
SMILES
CC1=CC(=C(C=C1)O)[C@H](CCC(=O)O)C(C)C
InChI
InChI=1S/C14H20O3/c1-9(2)11(5-7-14(16)17)12-8-10(3)4-6-13(12)15/h4,6,8-9,11,15H,5,7H2,1-3H3,(H,16,17)/t11-/m1/s1
InChIKey
OTFJKFQXIKLEDB-LLVKDONJSA-N
Compound name
(4R)-4-(2-hydroxy-5-methylphenyl)-5-methylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

9
Patents

236.14125 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.14853 155.4
[M+Na]+ 259.13047 161.1
[M-H]- 235.13397 156.3
[M+NH4]+ 254.17507 172.0
[M+K]+ 275.10441 158.8
[M+H-H2O]+ 219.13851 149.8
[M+HCOO]- 281.13945 173.2
[M+CH3COO]- 295.15510 191.5
[M+Na-2H]- 257.11592 154.9
[M]+ 236.14070 155.9
[M]- 236.14180 155.9
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.