CID 91699505

Valerenol

Structural Information

Molecular Formula
C15H24O
SMILES
CC1CCC(C2=C(CCC12)C)/C=C(\C)/CO
InChI
InChI=1S/C15H24O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8,11,13-14,16H,4-7,9H2,1-3H3/b10-8+
InChIKey
KIQXKOUFPHTUQS-CSKARUKUSA-N
Compound name
(E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

220.18271 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.18999 155.5
[M+Na]+ 243.17193 161.0
[M-H]- 219.17543 157.8
[M+NH4]+ 238.21653 176.6
[M+K]+ 259.14587 157.0
[M+H-H2O]+ 203.17997 150.6
[M+HCOO]- 265.18091 172.1
[M+CH3COO]- 279.19656 190.1
[M+Na-2H]- 241.15738 154.4
[M]+ 220.18216 151.9
[M]- 220.18326 151.9
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

No patent data available for this compound.