CID 72941678

Unii-efv8379buk

Structural Information

Molecular Formula
C32H22N2O8
SMILES
CCOC(=O)C1=CC=C(C=C1)N2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C(=O)N(C5=O)C6=CC=C(C=C6)C(=O)OCC)C2=O
InChI
InChI=1S/C32H22N2O8/c1-3-41-31(39)17-5-9-19(10-6-17)33-27(35)21-13-15-23-26-24(16-14-22(25(21)26)28(33)36)30(38)34(29(23)37)20-11-7-18(8-12-20)32(40)42-4-2/h5-16H,3-4H2,1-2H3
InChIKey
VJGZSQFTKVTZJM-UHFFFAOYSA-N
Compound name
ethyl 4-[13-(4-ethoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

562.13763 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.14491 234.4
[M+Na]+ 585.12685 240.0
[M-H]- 561.13035 241.6
[M+NH4]+ 580.17145 237.4
[M+K]+ 601.10079 236.3
[M+H-H2O]+ 545.13489 219.8
[M+HCOO]- 607.13583 242.9
[M+CH3COO]- 621.15148 260.3
[M+Na-2H]- 583.11230 232.9
[M]+ 562.13708 240.2
[M]- 562.13818 240.2
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

No patent data available for this compound.