CID 106156

67923-78-8

Structural Information

Molecular Formula
C26H38O8
SMILES
CC(C)CCCCCOC(=O)C1=CC(=C(C=C1C(=O)O)C(=O)O)C(=O)OCCCCCC(C)C
InChI
InChI=1S/C26H38O8/c1-17(2)11-7-5-9-13-33-25(31)21-16-22(20(24(29)30)15-19(21)23(27)28)26(32)34-14-10-6-8-12-18(3)4/h15-18H,5-14H2,1-4H3,(H,27,28)(H,29,30)
InChIKey
AZGNFCHJLUYTRT-UHFFFAOYSA-N
Compound name
4,6-bis(6-methylheptoxycarbonyl)benzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.25668 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.263956 216.1
[M+Na]+ 501.245898 216.9
[M-H]- 477.249404 215.1
[M+NH4]+ 496.290503 216.5
[M+K]+ 517.219838 215.7
[M+H-H2O]+ 461.253940 208.2
[M+HCOO]- 523.254881 212.9
[M+CH3COO]- 537.270531 237.8
[M+Na-2H]- 499.231346 206.3
[M]+ 478.25613142 224.4
[M]- 478.25722858 224.4
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.