CID 5312924

20-oxo-heneicosanoic acid

Structural Information

Molecular Formula
C21H40O3
SMILES
CC(=O)CCCCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C21H40O3/c1-20(22)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21(23)24/h2-19H2,1H3,(H,23,24)
InChIKey
MAGPQMMJCMNJQT-UHFFFAOYSA-N
Compound name
20-oxohenicosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

94
Patents

340.29776 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.30504 194.5
[M+Na]+ 363.28698 195.1
[M-H]- 339.29048 190.7
[M+NH4]+ 358.33158 207.3
[M+K]+ 379.26092 191.2
[M+H-H2O]+ 323.29502 187.4
[M+HCOO]- 385.29596 211.0
[M+CH3COO]- 399.31161 215.2
[M+Na-2H]- 361.27243 190.6
[M]+ 340.29721 201.2
[M]- 340.29831 201.2
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