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]+ 259.205636 161.0
[M+Na]+ 281.187578 165.9
[M-H]- 257.191084 162.0
[M+NH4]+ 276.232183 175.5
[M+K]+ 297.161518 163.0
[M+H-H2O]+ 241.195620 158.0
[M+HCOO]- 303.196561 179.7
[M+CH3COO]- 317.212211 193.3
[M+Na-2H]- 279.173026 160.6
[M]+ 258.19781142 156.0
[M]- 258.19890858 156.0
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.