CID 106845

Einecs 267-215-1

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 194.8
[M+Na]+ 377.26622 192.5
[M-H]- 353.26972 192.2
[M+NH4]+ 372.31082 205.3
[M+K]+ 393.24016 189.5
[M+H-H2O]+ 337.27426 187.4
[M+HCOO]- 399.27520 205.1
[M+CH3COO]- 413.29085 213.1
[M+Na-2H]- 375.25167 187.8
[M]+ 354.27645 192.8
[M]- 354.27755 192.8
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.