CID 3010670

Schembl5745210

Structural Information

Molecular Formula
C26H25N5O3
SMILES
CCN1C2=C(C=CC(=N2)C)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=[N+](C5=CC=CC=C54)[O-])C
InChI
InChI=1S/C26H25N5O3/c1-4-30-24-20(26(32)29(3)22-10-9-17(2)28-25(22)30)15-18(16-27-24)12-14-34-23-11-13-31(33)21-8-6-5-7-19(21)23/h5-11,13,15-16H,4,12,14H2,1-3H3
InChIKey
QJIDDDJSDBBNPG-UHFFFAOYSA-N
Compound name
2-ethyl-5,9-dimethyl-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

6
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 223.1
[M+Na]+ 478.18496 231.8
[M-H]- 454.18846 226.5
[M+NH4]+ 473.22956 226.8
[M+K]+ 494.15890 223.3
[M+H-H2O]+ 438.19300 213.1
[M+HCOO]- 500.19394 232.8
[M+CH3COO]- 514.20959 229.0
[M+Na-2H]- 476.17041 227.8
[M]+ 455.19519 221.9
[M]- 455.19629 221.9
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.