CID 99891

Butanedioic acid, 2-dodecyl-3-methyl-, monosodium salt

Structural Information

Molecular Formula
C17H32O4
SMILES
CCCCCCCCCCCCC(C(C)C(=O)O)C(=O)O
InChI
InChI=1S/C17H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-15(17(20)21)14(2)16(18)19/h14-15H,3-13H2,1-2H3,(H,18,19)(H,20,21)
InChIKey
CADNMISJDLVPCK-UHFFFAOYSA-N
Compound name
2-dodecyl-3-methylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

87
Patents

300.23007 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.23735 180.3
[M+Na]+ 323.21929 181.7
[M-H]- 299.22279 176.0
[M+NH4]+ 318.26389 193.8
[M+K]+ 339.19323 179.5
[M+H-H2O]+ 283.22733 174.2
[M+HCOO]- 345.22827 194.8
[M+CH3COO]- 359.24392 204.5
[M+Na-2H]- 321.20474 175.5
[M]+ 300.22952 183.7
[M]- 300.23062 183.7
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.