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]+ 479.26396 216.1
[M+Na]+ 501.24590 216.9
[M-H]- 477.24940 215.1
[M+NH4]+ 496.29050 216.5
[M+K]+ 517.21984 215.7
[M+H-H2O]+ 461.25394 208.2
[M+HCOO]- 523.25488 212.9
[M+CH3COO]- 537.27053 237.8
[M+Na-2H]- 499.23135 206.3
[M]+ 478.25613 224.4
[M]- 478.25723 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.