CID 51056314

5-nitro-n-(3-((5-nitro-2-propoxybenzoyl)amino)phenyl)-2-propoxybenzamide

Structural Information

Molecular Formula
C26H26N4O8
SMILES
CCCOC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)NC2=CC(=CC=C2)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])OCCC
InChI
InChI=1S/C26H26N4O8/c1-3-12-37-23-10-8-19(29(33)34)15-21(23)25(31)27-17-6-5-7-18(14-17)28-26(32)22-16-20(30(35)36)9-11-24(22)38-13-4-2/h5-11,14-16H,3-4,12-13H2,1-2H3,(H,27,31)(H,28,32)
InChIKey
HHPCSNJFHBFOFR-UHFFFAOYSA-N
Compound name
5-nitro-N-[3-[(5-nitro-2-propoxybenzoyl)amino]phenyl]-2-propoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.17505 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.18233 223.1
[M+Na]+ 545.16427 221.9
[M-H]- 521.16777 231.2
[M+NH4]+ 540.20887 224.8
[M+K]+ 561.13821 211.5
[M+H-H2O]+ 505.17231 219.2
[M+HCOO]- 567.17325 245.5
[M+CH3COO]- 581.18890 238.2
[M+Na-2H]- 543.14972 226.6
[M]+ 522.17450 222.8
[M]- 522.17560 222.8
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.