CID 11406611

18z,21z,24z-heptacosatrien-10-one

Structural Information

Molecular Formula
C27H48O
SMILES
CCCCCCCCCC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C27H48O/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/h5,7,11-12,14-15H,3-4,6,8-10,13,16-26H2,1-2H3/b7-5-,12-11-,15-14-
InChIKey
MLKYJOAUVPJTPH-BBDKIWCZSA-N
Compound name
(18Z,21Z,24Z)-heptacosa-18,21,24-trien-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

388.3705 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.37778 210.9
[M+Na]+ 411.35972 210.6
[M-H]- 387.36322 207.5
[M+NH4]+ 406.40432 222.7
[M+K]+ 427.33366 203.4
[M+H-H2O]+ 371.36776 203.0
[M+HCOO]- 433.36870 227.8
[M+CH3COO]- 447.38435 227.6
[M+Na-2H]- 409.34517 205.7
[M]+ 388.36995 218.0
[M]- 388.37105 218.0
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