CID 42608207

Helicallenal

Structural Information

Molecular Formula
C20H30O
SMILES
CC1=CCC(CC1)/C(=C/C/C=C(\C)/CC/C=C(\C)/C=O)/C
InChI
InChI=1S/C20H30O/c1-16(7-5-9-18(3)15-21)8-6-10-19(4)20-13-11-17(2)12-14-20/h8-11,15,20H,5-7,12-14H2,1-4H3/b16-8+,18-9+,19-10+
InChIKey
SOXVEHBWUOFNNT-NFZAWOQKSA-N
Compound name
(2E,6E,9E)-2,6-dimethyl-10-(4-methylcyclohex-3-en-1-yl)undeca-2,6,9-trienal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.22968 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.23696 175.2
[M+Na]+ 309.21890 177.5
[M-H]- 285.22240 176.8
[M+NH4]+ 304.26350 190.8
[M+K]+ 325.19284 172.8
[M+H-H2O]+ 269.22694 168.6
[M+HCOO]- 331.22788 191.2
[M+CH3COO]- 345.24353 205.5
[M+Na-2H]- 307.20435 171.3
[M]+ 286.22913 173.1
[M]- 286.23023 173.1
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.