CID 392046

Nsc691843

Structural Information

Molecular Formula
C19H19N5O3
SMILES
CN(C)CCN1C=NC2=C3C=C(C=CC3=NC4=C(C=CC1=C42)[N+](=O)[O-])OC
InChI
InChI=1S/C19H19N5O3/c1-22(2)8-9-23-11-20-18-13-10-12(27-3)4-5-14(13)21-19-16(24(25)26)7-6-15(23)17(18)19/h4-7,10-11H,8-9H2,1-3H3
InChIKey
KDXKZYGDYJWJOL-UHFFFAOYSA-N
Compound name
2-(4-methoxy-10-nitro-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9,11,13(17),15-octaen-14-yl)-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.1488 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.15608 184.7
[M+Na]+ 388.13802 192.3
[M-H]- 364.14152 187.9
[M+NH4]+ 383.18262 195.6
[M+K]+ 404.11196 184.0
[M+H-H2O]+ 348.14606 177.7
[M+HCOO]- 410.14700 203.1
[M+CH3COO]- 424.16265 221.3
[M+Na-2H]- 386.12347 195.6
[M]+ 365.14825 189.4
[M]- 365.14935 189.4
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.