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

15
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

literature stripe

Patent stripe

patents stripe