CID 74398

1719-88-6

Structural Information

Molecular Formula
C20H22O9
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC
InChI
InChI=1S/C20H22O9/c1-23-13-7-11(8-14(24-2)17(13)27-5)19(21)29-20(22)12-9-15(25-3)18(28-6)16(10-12)26-4/h7-10H,1-6H3
InChIKey
LQJFTZJNDJDCKV-UHFFFAOYSA-N
Compound name
(3,4,5-trimethoxybenzoyl) 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

41
Patents

406.12637 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.133646 187.8
[M+Na]+ 429.115588 195.7
[M-H]- 405.119094 195.4
[M+NH4]+ 424.160193 198.8
[M+K]+ 445.089528 197.1
[M+H-H2O]+ 389.123630 178.8
[M+HCOO]- 451.124571 210.1
[M+CH3COO]- 465.140221 225.2
[M+Na-2H]- 427.101036 187.2
[M]+ 406.12582142 201.5
[M]- 406.12691858 201.5
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