CID 104044

51986-91-5

Structural Information

Molecular Formula
C21H18O9
SMILES
CCOC(=O)C1=C(C=CC(=C1)C(=O)C2=CC(=C(C=C2)C(=O)O)C(=O)OCC)C(=O)O
InChI
InChI=1S/C21H18O9/c1-3-29-20(27)15-9-11(5-7-13(15)18(23)24)17(22)12-6-8-14(19(25)26)16(10-12)21(28)30-4-2/h5-10H,3-4H2,1-2H3,(H,23,24)(H,25,26)
InChIKey
GUELVDUBXBMBMG-UHFFFAOYSA-N
Compound name
4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

414.0951 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.102376 188.4
[M+Na]+ 437.084318 193.3
[M-H]- 413.087824 192.5
[M+NH4]+ 432.128923 196.5
[M+K]+ 453.058258 192.8
[M+H-H2O]+ 397.092360 180.3
[M+HCOO]- 459.093301 205.0
[M+CH3COO]- 473.108951 222.0
[M+Na-2H]- 435.069766 184.4
[M]+ 414.09455142 194.1
[M]- 414.09564858 194.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe