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]+ 287.22170 172.9
[M+Na]+ 309.20364 176.0
[M-H]- 285.20714 169.3
[M+NH4]+ 304.24824 187.4
[M+K]+ 325.17758 174.1
[M+H-H2O]+ 269.21168 168.3
[M+HCOO]- 331.21262 186.7
[M+CH3COO]- 345.22827 200.6
[M+Na-2H]- 307.18909 173.4
[M]+ 286.21387 176.4
[M]- 286.21497 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