CID 9543668

Heneicosanedioic acid

Structural Information

Molecular Formula
C21H40O4
SMILES
C(CCCCCCCCCC(=O)O)CCCCCCCCCC(=O)O
InChI
InChI=1S/C21H40O4/c22-20(23)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21(24)25/h1-19H2,(H,22,23)(H,24,25)
InChIKey
PWLXTFFHCFWCGG-UHFFFAOYSA-N
Compound name
henicosanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2362
Patents

356.29266 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.299936 197.3
[M+Na]+ 379.281878 197.3
[M-H]- 355.285384 191.9
[M+NH4]+ 374.326483 208.5
[M+K]+ 395.255818 193.1
[M+H-H2O]+ 339.289920 190.0
[M+HCOO]- 401.290861 212.4
[M+CH3COO]- 415.306511 214.6
[M+Na-2H]- 377.267326 192.9
[M]+ 356.29211142 203.4
[M]- 356.29320858 203.4
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