CID 6440940

Valerenic acid

Structural Information

Molecular Formula
C15H22O2
SMILES
C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\C)/C(=O)O
InChI
InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1
InChIKey
FEBNTWHYQKGEIQ-SUKRRCERSA-N
Compound name
(E)-3-[(4S,7R,7aR)-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
4
Annotation Hits

76
References

675
Patents

234.16199 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.169266 157.2
[M+Na]+ 257.151208 162.7
[M-H]- 233.154714 159.6
[M+NH4]+ 252.195813 177.5
[M+K]+ 273.125148 159.1
[M+H-H2O]+ 217.159250 152.4
[M+HCOO]- 279.160191 173.2
[M+CH3COO]- 293.175841 192.2
[M+Na-2H]- 255.136656 155.1
[M]+ 234.16144142 153.8
[M]- 234.16253858 153.8
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