CID 6450391

Crotonyldimethylcyclododeca-1,5,9-triene

Structural Information

Molecular Formula
C18H26O
SMILES
C/C=C/C(=O)/C/1=C\C[C@@H](/C=C/CC/C=C(/CC1)\C)C
InChI
InChI=1S/C18H26O/c1-4-8-18(19)17-13-11-15(2)9-6-5-7-10-16(3)12-14-17/h4,6,8-10,13,15H,5,7,11-12,14H2,1-3H3/b8-4+,9-6+,16-10+,17-13-/t15-/m1/s1
InChIKey
ZBMMHIQZBRVLAX-ZOTDCNSNSA-N
Compound name
(E)-1-[(1Z,4S,5E,9E)-4,10-dimethylcyclododeca-1,5,9-trien-1-yl]but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.19836 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.20564 162.3
[M+Na]+ 281.18758 174.0
[M+NH4]+ 276.23218 169.4
[M+K]+ 297.16152 165.9
[M-H]- 257.19108 165.2
[M+Na-2H]- 279.17303 168.3
[M]+ 258.19781 164.5
[M]- 258.19891 164.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.