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 192.8
[M+Na]+ 442.18496 195.0
[M-H]- 418.18846 195.7
[M+NH4]+ 437.22956 200.6
[M+K]+ 458.15890 184.1
[M+H-H2O]+ 402.19300 185.8
[M+HCOO]- 464.19394 205.1
[M+CH3COO]- 478.20959 221.5
[M+Na-2H]- 440.17041 198.5
[M]+ 419.19519 186.6
[M]- 419.19629 186.6
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.