CID 11280822

18z-heptacosen-10-one

Structural Information

Molecular Formula
C27H52O
SMILES
CCCCCCCCCC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C27H52O/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-27(28)25-23-21-19-10-8-6-4-2/h14-15H,3-13,16-26H2,1-2H3/b15-14-
InChIKey
VSDSMPLLDJUGIM-PFONDFGASA-N
Compound name
(Z)-heptacos-18-en-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

392.40182 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.40910 214.1
[M+Na]+ 415.39104 213.1
[M-H]- 391.39454 210.5
[M+NH4]+ 410.43564 225.7
[M+K]+ 431.36498 207.0
[M+H-H2O]+ 375.39908 206.0
[M+HCOO]- 437.40002 230.6
[M+CH3COO]- 451.41567 230.5
[M+Na-2H]- 413.37649 208.8
[M]+ 392.40127 222.8
[M]- 392.40237 222.8
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