CID 470699

Bdbm2049

Structural Information

Molecular Formula
C20H19N5O3
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)COC4=CC=[N+](C=C4)[O-])C
InChI
InChI=1S/C20H19N5O3/c1-3-25-18-16(20(26)23(2)17-5-4-8-21-19(17)25)11-14(12-22-18)13-28-15-6-9-24(27)10-7-15/h4-12H,3,13H2,1-2H3
InChIKey
PGICMOMWBVXUKZ-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-13-[(1-oxidopyridin-1-ium-4-yl)oxymethyl]-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

1
References

3
Patents

377.1488 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.15608 197.3
[M+Na]+ 400.13802 206.1
[M-H]- 376.14152 199.9
[M+NH4]+ 395.18262 203.1
[M+K]+ 416.11196 199.2
[M+H-H2O]+ 360.14606 188.4
[M+HCOO]- 422.14700 209.8
[M+CH3COO]- 436.16265 212.3
[M+Na-2H]- 398.12347 203.9
[M]+ 377.14825 195.1
[M]- 377.14935 195.1
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.