CID 106849

67827-86-5

Structural Information

Molecular Formula
C39H45N11O7
SMILES
CC(=O)C(C(=O)NC1=C(C=CC(=C1)NC)OC)N=NC2=CC(=C(C=C2)NC(=O)C3=CC(=CC(=C3)N=NC(C(=O)C)C(=O)NC4=C(C=CC(=C4)NC)OC)NC)NC
InChI
InChI=1S/C39H45N11O7/c1-21(51)35(38(54)45-31-18-24(40-3)10-13-33(31)56-7)49-47-26-9-12-29(30(20-26)43-6)44-37(53)23-15-27(42-5)17-28(16-23)48-50-36(22(2)52)39(55)46-32-19-25(41-4)11-14-34(32)57-8/h9-20,35-36,40-43H,1-8H3,(H,44,53)(H,45,54)(H,46,55)
InChIKey
CBQTXCDXHLFVGL-UHFFFAOYSA-N
Compound name
3-[[1-[2-methoxy-5-(methylamino)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-[[1-[2-methoxy-5-(methylamino)anilino]-1,3-dioxobutan-2-yl]diazenyl]-2-(methylamino)phenyl]-5-(methylamino)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

779.35034 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.35762 288.4
[M+Na]+ 802.33956 292.5
[M-H]- 778.34306 292.1
[M+NH4]+ 797.38416 292.9
[M+K]+ 818.31350 287.4
[M+H-H2O]+ 762.34760 267.9
[M+HCOO]- 824.34854 292.9
[M+CH3COO]- 838.36419 295.1
[M+Na-2H]- 800.32501 329.8
[M]+ 779.34979 334.2
[M]- 779.35089 334.2
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.