CID 53481523

4ova

Structural Information

Molecular Formula
C20H26O2
SMILES
CC1=C(C(C(=O)CC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C
InChI
InChI=1S/C20H26O2/c1-15(7-6-8-16(2)13-14-21)9-11-18-17(3)10-12-19(22)20(18,4)5/h6-9,11,13-14H,10,12H2,1-5H3/b8-6+,11-9+,15-7+,16-13+
InChIKey
ZORDCCAUKPDLPN-ZBSJWCJSSA-N
Compound name
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.19327 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.200546 169.9
[M+Na]+ 321.182488 176.0
[M-H]- 297.185994 172.7
[M+NH4]+ 316.227093 187.8
[M+K]+ 337.156428 170.7
[M+H-H2O]+ 281.190530 165.0
[M+HCOO]- 343.191471 187.7
[M+CH3COO]- 357.207121 206.3
[M+Na-2H]- 319.167936 167.8
[M]+ 298.19272142 169.7
[M]- 298.19381858 169.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.