CID 15389271

13-methoxy-heneicosanoic acid

Structural Information

Molecular Formula
C22H44O3
SMILES
CCCCCCCCC(CCCCCCCCCCCC(=O)O)OC
InChI
InChI=1S/C22H44O3/c1-3-4-5-6-12-15-18-21(25-2)19-16-13-10-8-7-9-11-14-17-20-22(23)24/h21H,3-20H2,1-2H3,(H,23,24)
InChIKey
MZXNTCGVKVBBBA-UHFFFAOYSA-N
Compound name
13-methoxyhenicosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.32904 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.33632 200.7
[M+Na]+ 379.31826 200.6
[M-H]- 355.32176 196.6
[M+NH4]+ 374.36286 212.9
[M+K]+ 395.29220 197.1
[M+H-H2O]+ 339.32630 193.3
[M+HCOO]- 401.32724 216.6
[M+CH3COO]- 415.34289 218.9
[M+Na-2H]- 377.30371 196.2
[M]+ 356.32849 208.5
[M]- 356.32959 208.5
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.