CID 3069695

2,9-dibutyl-2,9-dimethyldecanedioic acid

Structural Information

Molecular Formula
C20H38O4
SMILES
CCCCC(C)(CCCCCCC(C)(CCCC)C(=O)O)C(=O)O
InChI
InChI=1S/C20H38O4/c1-5-7-13-19(3,17(21)22)15-11-9-10-12-16-20(4,18(23)24)14-8-6-2/h5-16H2,1-4H3,(H,21,22)(H,23,24)
InChIKey
CCOJGVDLLKCGCI-UHFFFAOYSA-N
Compound name
2,9-dibutyl-2,9-dimethyldecanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.277 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.284276 191.0
[M+Na]+ 365.266218 192.5
[M-H]- 341.269724 186.6
[M+NH4]+ 360.310823 187.0
[M+K]+ 381.240158 189.6
[M+H-H2O]+ 325.274260 185.7
[M+HCOO]- 387.275201 196.8
[M+CH3COO]- 401.290851 212.5
[M+Na-2H]- 363.251666 189.5
[M]+ 342.27645142 196.0
[M]- 342.27754858 196.0
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.