CID 13790236

2-hexadecyl-2-methylpropanedioic acid

Structural Information

Molecular Formula
C20H38O4
SMILES
CCCCCCCCCCCCCCCCC(C)(C(=O)O)C(=O)O
InChI
InChI=1S/C20H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2,18(21)22)19(23)24/h3-17H2,1-2H3,(H,21,22)(H,23,24)
InChIKey
QCLVXKHDNXWWHC-UHFFFAOYSA-N
Compound name
2-hexadecyl-2-methylpropanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

342.277 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.284276 192.5
[M+Na]+ 365.266218 193.5
[M-H]- 341.269724 187.7
[M+NH4]+ 360.310823 204.5
[M+K]+ 381.240158 190.0
[M+H-H2O]+ 325.274260 186.3
[M+HCOO]- 387.275201 206.5
[M+CH3COO]- 401.290851 212.0
[M+Na-2H]- 363.251666 189.7
[M]+ 342.27645142 197.9
[M]- 342.27754858 197.9
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