CID 644733

442644-28-2

Structural Information

Molecular Formula
C21H18N2O6
SMILES
C1C2(COC3(O1)C4=CC=CC=C4NC3=O)COC5(C6=CC=CC=C6NC5=O)OC2
InChI
InChI=1S/C21H18N2O6/c24-17-20(13-5-1-3-7-15(13)22-17)26-9-19(10-27-20)11-28-21(29-12-19)14-6-2-4-8-16(14)23-18(21)25/h1-8H,9-12H2,(H,22,24)(H,23,25)
InChIKey
BTXRSHKJNDFHGA-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

6
Patents

394.1165 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.12378 186.8
[M+Na]+ 417.10572 195.4
[M-H]- 393.10922 195.5
[M+NH4]+ 412.15032 199.9
[M+K]+ 433.07966 193.8
[M+H-H2O]+ 377.11376 178.2
[M+HCOO]- 439.11470 192.6
[M+CH3COO]- 453.13035 195.5
[M+Na-2H]- 415.09117 190.0
[M]+ 394.11595 183.1
[M]- 394.11705 183.1
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