CID 3012400

11-ethyl-8-[2-[2-methyl-4-(1-oxidopyridin-1-ium-3-yl)phenoxy]ethyl]-5h-dipyrido[[?],[?]][1,4]diazepin-6-one

Structural Information

Molecular Formula
C27H25N5O3
SMILES
CCN1C2=C(C=CC=N2)NC(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=C[N+](=CC=C5)[O-])C
InChI
InChI=1S/C27H25N5O3/c1-3-32-25-22(27(33)30-23-7-4-11-28-26(23)32)15-19(16-29-25)10-13-35-24-9-8-20(14-18(24)2)21-6-5-12-31(34)17-21/h4-9,11-12,14-17H,3,10,13H2,1-2H3,(H,30,33)
InChIKey
HNFXYMMDBWARIT-UHFFFAOYSA-N
Compound name
2-ethyl-13-[2-[2-methyl-4-(1-oxidopyridin-1-ium-3-yl)phenoxy]ethyl]-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

0
Patents

467.19574 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.20302 225.4
[M+Na]+ 490.18496 232.4
[M-H]- 466.18846 229.3
[M+NH4]+ 485.22956 226.5
[M+K]+ 506.15890 223.3
[M+H-H2O]+ 450.19300 214.8
[M+HCOO]- 512.19394 234.9
[M+CH3COO]- 526.20959 226.8
[M+Na-2H]- 488.17041 229.5
[M]+ 467.19519 221.3
[M]- 467.19629 221.3
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.