CID 102837

Hexadecylsuccinic acid

Structural Information

Molecular Formula
C20H38O4
SMILES
CCCCCCCCCCCCCCCCC(CC(=O)O)C(=O)O
InChI
InChI=1S/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24)17-19(21)22/h18H,2-17H2,1H3,(H,21,22)(H,23,24)
InChIKey
GCVQVCAAUXFNGJ-UHFFFAOYSA-N
Compound name
2-hexadecylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3557
Patents

342.277 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.284276 193.5
[M+Na]+ 365.266218 193.8
[M-H]- 341.269724 188.4
[M+NH4]+ 360.310823 205.3
[M+K]+ 381.240158 190.4
[M+H-H2O]+ 325.274260 186.6
[M+HCOO]- 387.275201 208.0
[M+CH3COO]- 401.290851 212.5
[M+Na-2H]- 363.251666 188.4
[M]+ 342.27645142 198.7
[M]- 342.27754858 198.7
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