CID 3010669

Schembl5744506

Structural Information

Molecular Formula
C26H25N5O3
SMILES
CCN1C2=C(N=CC=C2)N(C3=C(C1=O)C=C(C=N3)CCOC4=CC=[N+](C5=CC=CC=C54)[O-])CC
InChI
InChI=1S/C26H25N5O3/c1-3-29-22-10-7-13-27-25(22)30(4-2)24-20(26(29)32)16-18(17-28-24)12-15-34-23-11-14-31(33)21-9-6-5-8-19(21)23/h5-11,13-14,16-17H,3-4,12,15H2,1-2H3
InChIKey
CCMPTVLKLPXSAM-UHFFFAOYSA-N
Compound name
2,9-diethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

455.19574 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.20302 221.6
[M+Na]+ 478.18496 229.6
[M-H]- 454.18846 224.7
[M+NH4]+ 473.22956 225.1
[M+K]+ 494.15890 221.0
[M+H-H2O]+ 438.19300 211.5
[M+HCOO]- 500.19394 231.5
[M+CH3COO]- 514.20959 227.9
[M+Na-2H]- 476.17041 227.1
[M]+ 455.19519 220.1
[M]- 455.19629 220.1
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.