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]+ 343.28428 191.0
[M+Na]+ 365.26622 192.5
[M-H]- 341.26972 186.6
[M+NH4]+ 360.31082 187.0
[M+K]+ 381.24016 189.6
[M+H-H2O]+ 325.27426 185.7
[M+HCOO]- 387.27520 196.8
[M+CH3COO]- 401.29085 212.5
[M+Na-2H]- 363.25167 189.5
[M]+ 342.27645 196.0
[M]- 342.27755 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.