CID 53173

Brn 4600544

Structural Information

Molecular Formula
C23H25N5O3
SMILES
C1CN2CC3=C(CC2CN1CCNC(=O)C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5N3
InChI
InChI=1S/C23H25N5O3/c29-23(16-5-7-17(8-6-16)28(30)31)24-9-10-26-11-12-27-15-22-20(13-18(27)14-26)19-3-1-2-4-21(19)25-22/h1-8,18,25H,9-15H2,(H,24,29)
InChIKey
NCPGPWRDYKZTCF-UHFFFAOYSA-N
Compound name
4-nitro-N-[2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.19574 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.20302 196.2
[M+Na]+ 442.18496 208.6
[M+NH4]+ 437.22956 202.9
[M+K]+ 458.15890 205.6
[M-H]- 418.18846 201.0
[M+Na-2H]- 440.17041 200.0
[M]+ 419.19519 198.9
[M]- 419.19629 198.9
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.