CID 12300073

(+)-endo-beta-bergamotene

Structural Information

Molecular Formula
C15H24
SMILES
CC(=CCC[C@]1([C@H]2CCC(=C)[C@@H]1C2)C)C
InChI
InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15-/m0/s1
InChIKey
DGZBGCMPRYFWFF-KKUMJFAQSA-N
Compound name
(1S,5S,6S)-6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

1049
Patents

204.1878 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.19508 164.3
[M+Na]+ 227.17702 168.4
[M-H]- 203.18052 163.0
[M+NH4]+ 222.22162 183.3
[M+K]+ 243.15096 167.3
[M+H-H2O]+ 187.18506 155.9
[M+HCOO]- 249.18600 175.1
[M+CH3COO]- 263.20165 197.8
[M+Na-2H]- 225.16247 169.3
[M]+ 204.18725 174.1
[M]- 204.18835 174.1
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