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

18
Patents

250.15689 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 159.9
[M+Na]+ 273.14611 165.7
[M-H]- 249.14961 161.3
[M+NH4]+ 268.19071 179.1
[M+K]+ 289.12005 162.0
[M+H-H2O]+ 233.15415 155.6
[M+HCOO]- 295.15509 174.5
[M+CH3COO]- 309.17074 193.2
[M+Na-2H]- 271.13156 156.8
[M]+ 250.15634 156.5
[M]- 250.15744 156.5
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

No patent data available for this compound.