CID 4089731

13-(pyridin-4-yl)-2,10,16-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1(14),3(12),4(9),5,7,17(22),18,20-octaene-11,15-dione

Structural Information

Molecular Formula
C24H13NO5
SMILES
C1=CC=C2C(=C1)C3=C(C(C4=C(O3)C5=CC=CC=C5OC4=O)C6=CC=NC=C6)C(=O)O2
InChI
InChI=1S/C24H13NO5/c26-23-19-18(13-9-11-25-12-10-13)20-22(15-6-2-4-8-17(15)29-24(20)27)30-21(19)14-5-1-3-7-16(14)28-23/h1-12,18H
InChIKey
DPSUPRDPIKIRLH-UHFFFAOYSA-N
Compound name
13-pyridin-4-yl-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.07938 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.08666 191.4
[M+Na]+ 418.06860 204.0
[M-H]- 394.07210 203.1
[M+NH4]+ 413.11320 200.5
[M+K]+ 434.04254 201.5
[M+H-H2O]+ 378.07664 178.8
[M+HCOO]- 440.07758 206.9
[M+CH3COO]- 454.09323 202.4
[M+Na-2H]- 416.05405 201.5
[M]+ 395.07883 197.7
[M]- 395.07993 197.7
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

No patent data available for this compound.