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]+ 237.148526 155.4
[M+Na]+ 259.130468 161.1
[M-H]- 235.133974 156.3
[M+NH4]+ 254.175073 172.0
[M+K]+ 275.104408 158.8
[M+H-H2O]+ 219.138510 149.8
[M+HCOO]- 281.139451 173.2
[M+CH3COO]- 295.155101 191.5
[M+Na-2H]- 257.115916 154.9
[M]+ 236.14070142 155.9
[M]- 236.14179858 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.