CID 51056318

2-isopropoxy-n-{4-[(2-isopropoxy-5-nitrobenzoyl)amino]phenyl}-5-nitrobenzamide

Structural Information

Molecular Formula
C26H26N4O8
SMILES
CC(C)OC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)NC2=CC=C(C=C2)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])OC(C)C
InChI
InChI=1S/C26H26N4O8/c1-15(2)37-23-11-9-19(29(33)34)13-21(23)25(31)27-17-5-7-18(8-6-17)28-26(32)22-14-20(30(35)36)10-12-24(22)38-16(3)4/h5-16H,1-4H3,(H,27,31)(H,28,32)
InChIKey
HPBAUYQKVKAVRW-UHFFFAOYSA-N
Compound name
5-nitro-N-[4-[(5-nitro-2-propan-2-yloxybenzoyl)amino]phenyl]-2-propan-2-yloxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.17505 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.18233 221.1
[M+Na]+ 545.16427 219.4
[M-H]- 521.16777 229.1
[M+NH4]+ 540.20887 222.5
[M+K]+ 561.13821 210.3
[M+H-H2O]+ 505.17231 217.8
[M+HCOO]- 567.17325 241.7
[M+CH3COO]- 581.18890 239.3
[M+Na-2H]- 543.14972 222.7
[M]+ 522.17450 219.7
[M]- 522.17560 219.7
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.