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]+ 273.22130 166.2
[M+Na]+ 295.20324 178.0
[M+NH4]+ 290.24784 173.1
[M+K]+ 311.17718 170.0
[M-H]- 271.20674 169.1
[M+Na-2H]- 293.18869 171.7
[M]+ 272.21347 168.4
[M]- 272.21457 168.4
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.