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

61
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

literature stripe

Patent stripe

patents stripe