CID 106024

67905-16-2

Structural Information

Molecular Formula
C23H25BrN6O10
SMILES
CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC)N(CCC(=O)OC)CCOC(=O)C
InChI
InChI=1S/C23H25BrN6O10/c1-13(31)25-17-11-19(28(6-5-22(33)39-4)7-8-40-14(2)32)21(38-3)12-18(17)26-27-23-16(24)9-15(29(34)35)10-20(23)30(36)37/h9-12H,5-8H2,1-4H3,(H,25,31)
InChIKey
YEPMXIKNGPVWRP-UHFFFAOYSA-N
Compound name
methyl 3-[5-acetamido-N-(2-acetyloxyethyl)-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.08154 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.08882 223.5
[M+Na]+ 647.07076 227.7
[M+NH4]+ 642.11536 230.5
[M+K]+ 663.04470 233.9
[M-H]- 623.07426 221.1
[M+Na-2H]- 645.05621 217.7
[M]+ 624.08099 225.4
[M]- 624.08209 225.4
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.