CID 3069693

2,9-diethyl-2,9-dimethyldecanedioic acid

Structural Information

Molecular Formula
C16H30O4
SMILES
CCC(C)(CCCCCCC(C)(CC)C(=O)O)C(=O)O
InChI
InChI=1S/C16H30O4/c1-5-15(3,13(17)18)11-9-7-8-10-12-16(4,6-2)14(19)20/h5-12H2,1-4H3,(H,17,18)(H,19,20)
InChIKey
LXRXTKJTPPFGFN-UHFFFAOYSA-N
Compound name
2,9-diethyl-2,9-dimethyldecanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

286.21442 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.221696 172.9
[M+Na]+ 309.203638 176.0
[M-H]- 285.207144 169.3
[M+NH4]+ 304.248243 187.4
[M+K]+ 325.177578 174.1
[M+H-H2O]+ 269.211680 168.3
[M+HCOO]- 331.212621 186.7
[M+CH3COO]- 345.228271 200.6
[M+Na-2H]- 307.189086 173.4
[M]+ 286.21387142 176.4
[M]- 286.21496858 176.4
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

patents stripe