CID 78079

Hexadecylmalonic acid

Structural Information

Molecular Formula
C19H36O4
SMILES
CCCCCCCCCCCCCCCCC(C(=O)O)C(=O)O
InChI
InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(20)21)19(22)23/h17H,2-16H2,1H3,(H,20,21)(H,22,23)
InChIKey
MVDKKZZVTWHVMC-UHFFFAOYSA-N
Compound name
2-hexadecylpropanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2105
Patents

328.26135 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.26863 189.1
[M+Na]+ 351.25057 189.8
[M-H]- 327.25407 184.2
[M+NH4]+ 346.29517 201.4
[M+K]+ 367.22451 186.6
[M+H-H2O]+ 311.25861 182.4
[M+HCOO]- 373.25955 203.9
[M+CH3COO]- 387.27520 209.5
[M+Na-2H]- 349.23602 184.5
[M]+ 328.26080 193.9
[M]- 328.26190 193.9
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