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

414
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

literature stripe

Patent stripe

patents stripe