CID 85409

Einecs 240-471-1

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 227.9
[M+Na]+ 573.17042 225.9
[M-H]- 549.17392 239.3
[M+NH4]+ 568.21502 251.7
[M+K]+ 589.14436 218.2
[M+H-H2O]+ 533.17846 222.6
[M+HCOO]- 595.17940 256.2
[M+CH3COO]- 609.19505 253.6
[M+Na-2H]- 571.15587 232.9
[M]+ 550.18065 229.5
[M]- 550.18175 229.5
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.