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]+ 357.29994 198.0
[M+Na]+ 379.28188 197.8
[M-H]- 355.28538 192.7
[M+NH4]+ 374.32648 209.1
[M+K]+ 395.25582 194.1
[M+H-H2O]+ 339.28992 190.9
[M+HCOO]- 401.29086 212.1
[M+CH3COO]- 415.30651 215.4
[M+Na-2H]- 377.26733 192.4
[M]+ 356.29211 203.5
[M]- 356.29321 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.