CID 58067884

Valerena-4,7(11)-diene

Structural Information

Molecular Formula
C15H24
SMILES
C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)C=C(C)C
InChI
InChI=1S/C15H24/c1-10(2)9-13-7-5-11(3)14-8-6-12(4)15(13)14/h9,11,13-14H,5-8H2,1-4H3/t11-,13+,14-/m1/s1
InChIKey
MZZFDMZYIBWOOA-KWCYVHTRSA-N
Compound name
(4S,7R,7aR)-3,7-dimethyl-4-(2-methylprop-1-enyl)-2,4,5,6,7,7a-hexahydro-1H-indene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

204.1878 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.195076 151.4
[M+Na]+ 227.177018 157.4
[M-H]- 203.180524 155.2
[M+NH4]+ 222.221623 173.9
[M+K]+ 243.150958 153.8
[M+H-H2O]+ 187.185060 146.3
[M+HCOO]- 249.186001 169.3
[M+CH3COO]- 263.201651 190.7
[M+Na-2H]- 225.162466 150.7
[M]+ 204.18725142 148.2
[M]- 204.18834858 148.2
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