CID 220857

5396-52-1

Structural Information

Molecular Formula
C22H16N2O6
SMILES
C1=CC=C(C=C1)C2C3C(C(=O)OC3=O)N4N2C5C(C4C6=CC=CC=C6)C(=O)OC5=O
InChI
InChI=1S/C22H16N2O6/c25-19-13-15(11-7-3-1-4-8-11)23-18-14(20(26)30-22(18)28)16(12-9-5-2-6-10-12)24(23)17(13)21(27)29-19/h1-10,13-18H
InChIKey
KWFYDQPIDCQJLO-UHFFFAOYSA-N
Compound name
7,14-diphenyl-4,11-dioxa-1,8-diazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

404.10083 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.10811 189.1
[M+Na]+ 427.09005 198.6
[M-H]- 403.09355 202.2
[M+NH4]+ 422.13465 204.4
[M+K]+ 443.06399 196.2
[M+H-H2O]+ 387.09809 185.8
[M+HCOO]- 449.09903 204.3
[M+CH3COO]- 463.11468 200.3
[M+Na-2H]- 425.07550 182.5
[M]+ 404.10028 192.4
[M]- 404.10138 192.4
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

patents stripe