CID 70095

Octadecanedioic acid

Structural Information

Molecular Formula
C18H34O4
SMILES
C(CCCCCCCCC(=O)O)CCCCCCCC(=O)O
InChI
InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)
InChIKey
BNJOQKFENDDGSC-UHFFFAOYSA-N
Compound name
octadecanedioic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

6
References

19391
Patents

314.2457 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.25298 182.3
[M+Na]+ 337.23492 187.7
[M+NH4]+ 332.27952 185.8
[M+K]+ 353.20886 182.2
[M-H]- 313.23842 178.3
[M+Na-2H]- 335.22037 180.2
[M]+ 314.24515 181.3
[M]- 314.24625 181.3
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