CID 85409

16421-41-3

Structural Information

Molecular Formula
C26H26N6O8
SMILES
CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])OC)N(CCOC(=O)C)CC3=CC=CC=C3
InChI
InChI=1S/C26H26N6O8/c1-17(33)27-22-14-25(30(11-12-40-18(2)34)16-19-7-5-4-6-8-19)26(39-3)15-23(22)29-28-21-10-9-20(31(35)36)13-24(21)32(37)38/h4-10,13-15H,11-12,16H2,1-3H3,(H,27,33)
InChIKey
JNVFJTYCXXHXEF-UHFFFAOYSA-N
Compound name
2-[5-acetamido-N-benzyl-4-[(2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

550.1812 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.18848 231.7
[M+Na]+ 573.17042 236.5
[M+NH4]+ 568.21502 239.5
[M+K]+ 589.14436 243.1
[M-H]- 549.17392 228.7
[M+Na-2H]- 571.15587 225.4
[M]+ 550.18065 233.6
[M]- 550.18175 233.6
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.