CID 57183

Brn 5662594

Structural Information

Molecular Formula
C22H26O10
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)OCCOC(=O)C2=CC(=C(C(=C2)OC)OC)OC
InChI
InChI=1S/C22H26O10/c1-25-15-9-13(10-16(26-2)19(15)29-5)21(23)31-7-8-32-22(24)14-11-17(27-3)20(30-6)18(12-14)28-4/h9-12H,7-8H2,1-6H3
InChIKey
NJAAEHLJHJCXQM-UHFFFAOYSA-N
Compound name
2-(3,4,5-trimethoxybenzoyl)oxyethyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

450.1526 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.15988 199.1
[M+Na]+ 473.14182 205.7
[M-H]- 449.14532 206.1
[M+NH4]+ 468.18642 208.0
[M+K]+ 489.11576 207.6
[M+H-H2O]+ 433.14986 189.3
[M+HCOO]- 495.15080 220.7
[M+CH3COO]- 509.16645 233.1
[M+Na-2H]- 471.12727 197.6
[M]+ 450.15205 214.8
[M]- 450.15315 214.8
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