CID 5460659

(+)-5-epi-aristolochene

Structural Information

Molecular Formula
C15H24
SMILES
C[C@@H]1CCCC2=CC[C@H](C[C@]12C)C(=C)C
InChI
InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15-/m1/s1
InChIKey
YONHOSLUBQJXPR-UMVBOHGHSA-N
Compound name
(4R,4aR,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

35
References

542
Patents

204.1878 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.19508 149.5
[M+Na]+ 227.17702 154.5
[M-H]- 203.18052 153.0
[M+NH4]+ 222.22162 171.8
[M+K]+ 243.15096 151.3
[M+H-H2O]+ 187.18506 144.2
[M+HCOO]- 249.18600 165.3
[M+CH3COO]- 263.20165 190.1
[M+Na-2H]- 225.16247 152.1
[M]+ 204.18725 144.1
[M]- 204.18835 144.1
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