CID 139591546

Bonnadiene

Structural Information

Molecular Formula
C21H34
SMILES
CC1=C[C@H]2[C@H](CCC(=C3[C@]2(CC1)C(CC3)(C)C)C)C(C)C
InChI
InChI=1S/C21H34/c1-14(2)17-8-7-16(4)18-10-11-20(5,6)21(18)12-9-15(3)13-19(17)21/h13-14,17,19H,7-12H2,1-6H3/t17-,19+,21+/m1/s1
InChIKey
ODFAUAJALPIDBF-LMNJBCLMSA-N
Compound name
(1S,9R,10R)-2,2,6,12-tetramethyl-9-propan-2-yltricyclo[8.4.0.01,5]tetradeca-5,11-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.26605 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.27333 170.7
[M+Na]+ 309.25527 175.5
[M-H]- 285.25877 177.1
[M+NH4]+ 304.29987 193.1
[M+K]+ 325.22921 172.8
[M+H-H2O]+ 269.26331 166.1
[M+HCOO]- 331.26425 184.6
[M+CH3COO]- 345.27990 208.5
[M+Na-2H]- 307.24072 169.5
[M]+ 286.26550 165.4
[M]- 286.26660 165.4
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.