CID 20578187

Dtxsid901360040

Structural Information

Molecular Formula
C35H28N10O9
SMILES
C1COCCN1C2=NC(=NC(=N2)NC3=CC=C(C=C3)N=NC4=CC(=CC(=C4)C(=O)O)C(=O)O)NC5=CC=C(C=C5)N=NC6=CC(=CC(=C6)C(=O)O)C(=O)O
InChI
InChI=1S/C35H28N10O9/c46-29(47)19-13-20(30(48)49)16-27(15-19)43-41-25-5-1-23(2-6-25)36-33-38-34(40-35(39-33)45-9-11-54-12-10-45)37-24-3-7-26(8-4-24)42-44-28-17-21(31(50)51)14-22(18-28)32(52)53/h1-8,13-18H,9-12H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H2,36,37,38,39,40)
InChIKey
XDMRJYRKKDVHJS-UHFFFAOYSA-N
Compound name
5-[[4-[[4-[4-[(3,5-dicarboxyphenyl)diazenyl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

732.2041 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.21138 255.0
[M+Na]+ 755.19332 259.2
[M-H]- 731.19682 250.8
[M+NH4]+ 750.23792 256.7
[M+K]+ 771.16726 249.5
[M+H-H2O]+ 715.20136 234.2
[M+HCOO]- 777.20230 257.7
[M+CH3COO]- 791.21795 260.9
[M+Na-2H]- 753.17877 277.4
[M]+ 732.20355 288.3
[M]- 732.20465 288.3
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.