CID 3069699

2,11-dibutyl-2,11-dimethyldodecanedioic acid

Structural Information

Molecular Formula
C22H42O4
SMILES
CCCCC(C)(CCCCCCCCC(C)(CCCC)C(=O)O)C(=O)O
InChI
InChI=1S/C22H42O4/c1-5-7-15-21(3,19(23)24)17-13-11-9-10-12-14-18-22(4,20(25)26)16-8-6-2/h5-18H2,1-4H3,(H,23,24)(H,25,26)
InChIKey
CSCOLALJGMTRIS-UHFFFAOYSA-N
Compound name
2,11-dibutyl-2,11-dimethyldodecanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.30832 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.315596 200.0
[M+Na]+ 393.297538 200.5
[M-H]- 369.301044 195.2
[M+NH4]+ 388.342143 194.3
[M+K]+ 409.271478 197.2
[M+H-H2O]+ 353.305580 194.3
[M+HCOO]- 415.306521 203.3
[M+CH3COO]- 429.322171 218.4
[M+Na-2H]- 391.282986 197.4
[M]+ 370.30777142 205.7
[M]- 370.30886858 205.7
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.