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]+ 371.31560 200.0
[M+Na]+ 393.29754 200.5
[M-H]- 369.30104 195.2
[M+NH4]+ 388.34214 194.3
[M+K]+ 409.27148 197.2
[M+H-H2O]+ 353.30558 194.3
[M+HCOO]- 415.30652 203.3
[M+CH3COO]- 429.32217 218.4
[M+Na-2H]- 391.28299 197.4
[M]+ 370.30777 205.7
[M]- 370.30887 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.