CID 53173

Benzamide, n-(2-(3,4,6,7,12,12a-hexahydropyrazino(1',2':1,6)pyrido(3,4-b)indol-2(1h)-yl)ethyl)-4-nitro-

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

1
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]+ 420.203016 192.8
[M+Na]+ 442.184958 195.0
[M-H]- 418.188464 195.7
[M+NH4]+ 437.229563 200.6
[M+K]+ 458.158898 184.1
[M+H-H2O]+ 402.193000 185.8
[M+HCOO]- 464.193941 205.1
[M+CH3COO]- 478.209591 221.5
[M+Na-2H]- 440.170406 198.5
[M]+ 419.19519142 186.6
[M]- 419.19628858 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

literature stripe

Patent stripe

No patent data available for this compound.