CID 15389270

9-methoxy-heptadecanoic acid

Structural Information

Molecular Formula
C18H36O3
SMILES
CCCCCCCCC(CCCCCCCC(=O)O)OC
InChI
InChI=1S/C18H36O3/c1-3-4-5-6-8-11-14-17(21-2)15-12-9-7-10-13-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)
InChIKey
OJVARKQKLHOOKH-UHFFFAOYSA-N
Compound name
9-methoxyheptadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

300.26645 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.27373 182.9
[M+Na]+ 323.25567 184.5
[M-H]- 299.25917 179.6
[M+NH4]+ 318.30027 197.3
[M+K]+ 339.22961 181.9
[M+H-H2O]+ 283.26371 176.2
[M+HCOO]- 345.26465 200.1
[M+CH3COO]- 359.28030 207.2
[M+Na-2H]- 321.24112 180.5
[M]+ 300.26590 189.2
[M]- 300.26700 189.2
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