CID 106845

2-(1-cyclohexylundecan-5-yl)butanedioic acid

Structural Information

Molecular Formula
C21H38O4
SMILES
CCCCCCC(CCCCC1CCCCC1)C(CC(=O)O)C(=O)O
InChI
InChI=1S/C21H38O4/c1-2-3-4-8-14-18(19(21(24)25)16-20(22)23)15-10-9-13-17-11-6-5-7-12-17/h17-19H,2-16H2,1H3,(H,22,23)(H,24,25)
InChIKey
WYMULJWSHAGNEH-UHFFFAOYSA-N
Compound name
2-(1-cyclohexylundecan-5-yl)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.277 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.28428 192.3
[M+Na]+ 377.26622 196.7
[M+NH4]+ 372.31082 196.2
[M+K]+ 393.24016 192.3
[M-H]- 353.26972 190.1
[M+Na-2H]- 375.25167 190.6
[M]+ 354.27645 191.6
[M]- 354.27755 191.6
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.