CID 51056313

5-nitro-n-(3-((5-nitro-2-(pentyloxy)benzoyl)amino)phenyl)-2-(pentyloxy)benzamide

Structural Information

Molecular Formula
C30H34N4O8
SMILES
CCCCCOC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC=C2)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])OCCCCC
InChI
InChI=1S/C30H34N4O8/c1-3-5-7-16-41-27-14-12-23(33(37)38)19-25(27)29(35)31-21-10-9-11-22(18-21)32-30(36)26-20-24(34(39)40)13-15-28(26)42-17-8-6-4-2/h9-15,18-20H,3-8,16-17H2,1-2H3,(H,31,35)(H,32,36)
InChIKey
AVADQYMMZFTNJY-UHFFFAOYSA-N
Compound name
5-nitro-N-[3-[(5-nitro-2-pentoxybenzoyl)amino]phenyl]-2-pentoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.2377 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.24498 241.1
[M+Na]+ 601.22692 238.0
[M-H]- 577.23042 248.2
[M+NH4]+ 596.27152 241.3
[M+K]+ 617.20086 226.9
[M+H-H2O]+ 561.23496 236.3
[M+HCOO]- 623.23590 251.5
[M+CH3COO]- 637.25155 249.2
[M+Na-2H]- 599.21237 242.7
[M]+ 578.23715 241.8
[M]- 578.23825 241.8
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.