CID 6439586

Valerenolic acid

Structural Information

Molecular Formula

C₁₅H₂₂O₃

SMILES

CC1CCC(C2=C(CC(C12)O)C)/C=C(\C)/C(=O)O

InChI

InChI=1S/C15H22O3/c1-8-4-5-11(6-10(3)15(17)18)13-9(2)7-12(16)14(8)13/h6,8,11-12,14,16H,4-5,7H2,1-3H3,(H,17,18)/b10-6+

InChIKey

XJNQXTISSHEQKD-UXBLZVDNSA-N

Compound name

(E)-3-(1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 35
Patents: 250.15689 Da
Monoisotopic Mass: 2.1
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	159.9
[M+Na]+	273.146108	165.7
[M-H]-	249.149614	161.3
[M+NH4]+	268.190713	179.1
[M+K]+	289.120048	162.0
[M+H-H2O]+	233.154150	155.6
[M+HCOO]-	295.155091	174.5
[M+CH3COO]-	309.170741	193.2
[M+Na-2H]-	271.131556	156.8
[M]+	250.15634142	156.5
[M]-	250.15743858	156.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.