CID 78228

Stearylmalonic acid

Structural Information

Molecular Formula
C21H40O4
SMILES
CCCCCCCCCCCCCCCCCCC(C(=O)O)C(=O)O
InChI
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20(22)23)21(24)25/h19H,2-18H2,1H3,(H,22,23)(H,24,25)
InChIKey
WMUFHDYXFASDAE-UHFFFAOYSA-N
Compound name
2-octadecylpropanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

509
Patents

356.29266 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.299936 198.0
[M+Na]+ 379.281878 197.8
[M-H]- 355.285384 192.7
[M+NH4]+ 374.326483 209.1
[M+K]+ 395.255818 194.1
[M+H-H2O]+ 339.289920 190.9
[M+HCOO]- 401.290861 212.1
[M+CH3COO]- 415.306511 215.4
[M+Na-2H]- 377.267326 192.4
[M]+ 356.29211142 203.5
[M]- 356.29320858 203.5
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

patents stripe