CID 5279012

2,5-cyclononadiene-1,2-dicarboxaldehyde, 9-(1,5-dimethyl-4-hexenyl)-8-hydroxy-6-methyl-

Structural Information

Molecular Formula
C20H30O3
SMILES
C/C/1=C\C/C=C(\C(C(C(C1)O)C(C)CCC=C(C)C)C=O)/C=O
InChI
InChI=1S/C20H30O3/c1-14(2)7-5-9-16(4)20-18(13-22)17(12-21)10-6-8-15(3)11-19(20)23/h7-8,10,12-13,16,18-20,23H,5-6,9,11H2,1-4H3/b15-8+,17-10-
InChIKey
NGHFQFIGCIVZAK-UTDCLQTJSA-N
Compound name
(2E,5E)-8-hydroxy-6-methyl-9-(6-methylhept-5-en-2-yl)cyclonona-2,5-diene-1,2-dicarbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.21948 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 194.4
[M+Na]+ 341.20870 195.5
[M-H]- 317.21220 194.0
[M+NH4]+ 336.25330 194.2
[M+K]+ 357.18264 193.5
[M+H-H2O]+ 301.21674 185.4
[M+HCOO]- 363.21768 194.9
[M+CH3COO]- 377.23333 195.5
[M+Na-2H]- 339.19415 196.4
[M]+ 318.21893 194.4
[M]- 318.22003 194.4
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.