CID 497825

(6s)-6-(2-hydroxy-4-methylphenyl)-2-methylheptanoic acid

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	251.164166	160.1
[M+Na]+	273.146108	165.4
[M-H]-	249.149614	160.8
[M+NH4]+	268.190713	176.1
[M+K]+	289.120048	162.8
[M+H-H2O]+	233.154150	154.3
[M+HCOO]-	295.155091	177.5
[M+CH3COO]-	309.170741	194.5
[M+Na-2H]-	271.131556	159.0
[M]+	250.15634142	161.0
[M]-	250.15743858	161.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.