CID 109448

68516-73-4

Structural Information

Molecular Formula
C34H32N6O12
SMILES
CC(=O)C(C(=O)NC1=CC=C(C=C1)NC(=O)C(C(=O)C)N=NC2=C(C=CC(=C2)C(=O)OC)C(=O)OC)N=NC3=C(C=CC(=C3)C(=O)OC)C(=O)OC
InChI
InChI=1S/C34H32N6O12/c1-17(41)27(39-37-25-15-19(31(45)49-3)7-13-23(25)33(47)51-5)29(43)35-21-9-11-22(12-10-21)36-30(44)28(18(2)42)40-38-26-16-20(32(46)50-4)8-14-24(26)34(48)52-6/h7-16,27-28H,1-6H3,(H,35,43)(H,36,44)
InChIKey
BZKXDIAAIOXKAH-UHFFFAOYSA-N
Compound name
dimethyl 2-[[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

63
Patents

716.2078 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.21508 259.6
[M+Na]+ 739.19702 264.9
[M+NH4]+ 734.24162 264.9
[M+K]+ 755.17096 259.1
[M-H]- 715.20052 259.1
[M+Na-2H]- 737.18247 284.5
[M]+ 716.20725 263.3
[M]- 716.20835 263.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe