CID 5312937

19-oxo-22z-octacosenoic acid

Structural Information

Molecular Formula
C28H52O3
SMILES
CCCCC/C=C\CCC(=O)CCCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C28H52O3/c1-2-3-4-5-15-18-21-24-27(29)25-22-19-16-13-11-9-7-6-8-10-12-14-17-20-23-26-28(30)31/h15,18H,2-14,16-17,19-26H2,1H3,(H,30,31)/b18-15-
InChIKey
GOCLYOCYRBWKOT-SDXDJHTJSA-N
Compound name
(Z)-19-oxooctacos-22-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.39163 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.39891 223.5
[M+Na]+ 459.38085 221.5
[M-H]- 435.38435 207.4
[M+NH4]+ 454.42545 220.1
[M+K]+ 475.35479 215.3
[M+H-H2O]+ 419.38889 215.1
[M+HCOO]- 481.38983 228.6
[M+CH3COO]- 495.40548 234.2
[M+Na-2H]- 457.36630 216.1
[M]+ 436.39108 220.7
[M]- 436.39218 220.7
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.