CID 198054

7-oxabicyclo(4.1.0)heptane-3,4-dicarboxylic acid, diisodecyl ester

Structural Information

Molecular Formula
C28H50O5
SMILES
CC(C)CCCCCCCOC(=O)C1CC2C(O2)CC1C(=O)OCCCCCCCC(C)C
InChI
InChI=1S/C28H50O5/c1-21(2)15-11-7-5-9-13-17-31-27(29)23-19-25-26(33-25)20-24(23)28(30)32-18-14-10-6-8-12-16-22(3)4/h21-26H,5-20H2,1-4H3
InChIKey
QUCSUPGVEFBICW-UHFFFAOYSA-N
Compound name
bis(8-methylnonyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

263
Patents

466.3658 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.37308 221.9
[M+Na]+ 489.35502 222.7
[M-H]- 465.35852 224.3
[M+NH4]+ 484.39962 225.6
[M+K]+ 505.32896 219.4
[M+H-H2O]+ 449.36306 213.7
[M+HCOO]- 511.36400 232.2
[M+CH3COO]- 525.37965 242.2
[M+Na-2H]- 487.34047 214.9
[M]+ 466.36525 232.7
[M]- 466.36635 232.7
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

patents stripe