CID 6450396

Crotonyl-1,5(or 6),9-trimethyl-1,5,9-cyclododecatriene

Structural Information

Molecular Formula
C19H28O
SMILES
C/C=C/C(=O)[C@@H]\1C/C(=C/CC/C(=C/CC/C=C1\C)/C)/C
InChI
InChI=1S/C19H28O/c1-5-9-19(20)18-14-16(3)12-8-11-15(2)10-6-7-13-17(18)4/h5,9-10,12-13,18H,6-8,11,14H2,1-4H3/b9-5+,15-10+,16-12+,17-13+/t18-/m1/s1
InChIKey
WYHYCHKUFYQWGB-ZCWNYRAXSA-N
Compound name
(E)-1-[(1R,2E,6E,10E)-2,7,11-trimethylcyclododeca-2,6,10-trien-1-yl]but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.21402 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.221296 164.5
[M+Na]+ 295.203238 170.0
[M-H]- 271.206744 165.8
[M+NH4]+ 290.247843 178.8
[M+K]+ 311.177178 166.8
[M+H-H2O]+ 255.211280 161.7
[M+HCOO]- 317.212221 182.9
[M+CH3COO]- 331.227871 197.4
[M+Na-2H]- 293.188686 163.0
[M]+ 272.21347142 160.3
[M]- 272.21456858 160.3
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.