CID 42608161

Patchoula-2,4-diene

Structural Information

Molecular Formula
C15H22
SMILES
C[C@@H]1CC[C@@H]2CC3=C(C=C[C@]13C2(C)C)C
InChI
InChI=1S/C15H22/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h7-8,11-12H,5-6,9H2,1-4H3/t11-,12-,15+/m1/s1
InChIKey
DPHLFUXQEZYZAP-JMSVASOKSA-N
Compound name
(1S,7R,10R)-4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undeca-2,4-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.17215 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.17943 148.5
[M+Na]+ 225.16137 157.9
[M-H]- 201.16487 153.7
[M+NH4]+ 220.20597 178.2
[M+K]+ 241.13531 153.5
[M+H-H2O]+ 185.16941 144.6
[M+HCOO]- 247.17035 168.0
[M+CH3COO]- 261.18600 162.4
[M+Na-2H]- 223.14682 151.9
[M]+ 202.17160 148.8
[M]- 202.17270 148.8
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

No patent data available for this compound.