CID 112227

68992-00-7

Structural Information

Molecular Formula
C24H28N6O10
SMILES
CCC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])OC)N(CCC(=O)OC)CCC(=O)OC
InChI
InChI=1S/C24H28N6O10/c1-5-22(31)25-17-13-20(28(10-8-23(32)39-3)11-9-24(33)40-4)21(38-2)14-18(17)27-26-16-7-6-15(29(34)35)12-19(16)30(36)37/h6-7,12-14H,5,8-11H2,1-4H3,(H,25,31)
InChIKey
DQHAOOGYAZZHJJ-UHFFFAOYSA-N
Compound name
methyl 3-[4-[(2,4-dinitrophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)-5-(propanoylamino)anilino]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

560.1867 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.19398 241.2
[M+Na]+ 583.17592 257.0
[M-H]- 559.17942 256.7
[M+NH4]+ 578.22052 257.9
[M+K]+ 599.14986 247.9
[M+H-H2O]+ 543.18396 230.8
[M+HCOO]- 605.18490 253.0
[M+CH3COO]- 619.20055 254.5
[M+Na-2H]- 581.16137 234.5
[M]+ 560.18615 228.6
[M]- 560.18725 228.6
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.