CID 15463584

Nervonoylacetone

Structural Information

Molecular Formula
C27H50O2
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)CC(=O)C
InChI
InChI=1S/C27H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(29)25-26(2)28/h10-11H,3-9,12-25H2,1-2H3/b11-10-
InChIKey
JOPYJNRQQOWTHX-KHPPLWFESA-N
Compound name
(Z)-heptacos-18-ene-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

406.38107 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.388346 216.3
[M+Na]+ 429.370288 215.3
[M-H]- 405.373794 212.8
[M+NH4]+ 424.414893 216.7
[M+K]+ 445.344228 209.6
[M+H-H2O]+ 389.378330 208.1
[M+HCOO]- 451.379271 225.5
[M+CH3COO]- 465.394921 232.1
[M+Na-2H]- 427.355736 209.8
[M]+ 406.38052142 225.0
[M]- 406.38161858 225.0
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

patents stripe