CID 135509887

A04934o72r

Structural Information

Molecular Formula
C43H39N9O9
SMILES
CCOC(=O)C1=CC=CC=C1N=NC2=C(C(=C(N(C2=O)CCN(CCN3C(=C(C(=C(C3=O)N=NC4=CC=CC=C4C(=O)OCC)C)C#N)O)C(=O)C5=CC=CC=C5)O)C#N)C
InChI
InChI=1S/C43H39N9O9/c1-5-60-42(58)29-16-10-12-18-33(29)46-48-35-26(3)31(24-44)38(54)51(40(35)56)22-20-50(37(53)28-14-8-7-9-15-28)21-23-52-39(55)32(25-45)27(4)36(41(52)57)49-47-34-19-13-11-17-30(34)43(59)61-6-2/h7-19,54-55H,5-6,20-23H2,1-4H3
InChIKey
IRINQDULKPPFCW-UHFFFAOYSA-N
Compound name
ethyl 2-[[1-[2-[benzoyl-[2-[3-cyano-5-[(2-ethoxycarbonylphenyl)diazenyl]-2-hydroxy-4-methyl-6-oxopyridin-1-yl]ethyl]amino]ethyl]-5-cyano-6-hydroxy-4-methyl-2-oxopyridin-3-yl]diazenyl]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

825.28705 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.29433 310.7
[M+Na]+ 848.27627 313.9
[M-H]- 824.27977 302.8
[M+NH4]+ 843.32087 310.3
[M+K]+ 864.25021 303.1
[M+H-H2O]+ 808.28431 294.9
[M+HCOO]- 870.28525 310.4
[M+CH3COO]- 884.30090 302.9
[M+Na-2H]- 846.26172 325.4
[M]+ 825.28650 332.7
[M]- 825.28760 332.7
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.