CID 6441292

Einecs 223-324-6

Structural Information

Molecular Formula
C34H28N8O10S2
SMILES
COC1=NC(=NC(=N1)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)OC5=CC=CC=C5)OC)S(=O)(=O)O)S(=O)(=O)O)OC6=CC=CC=C6
InChI
InChI=1S/C34H28N8O10S2/c1-49-31-37-29(39-33(41-31)51-25-9-5-3-6-10-25)35-23-17-15-21(27(19-23)53(43,44)45)13-14-22-16-18-24(20-28(22)54(46,47)48)36-30-38-32(50-2)42-34(40-30)52-26-11-7-4-8-12-26/h3-20H,1-2H3,(H,43,44,45)(H,46,47,48)(H,35,37,39,41)(H,36,38,40,42)/b14-13+
InChIKey
XJSDDERASRPTKZ-BUHFOSPRSA-N
Compound name
5-[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-methoxy-6-phenoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

772.13696 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.14424 246.5
[M+Na]+ 795.12618 259.0
[M-H]- 771.12968 240.9
[M+NH4]+ 790.17078 249.3
[M+K]+ 811.10012 237.7
[M+H-H2O]+ 755.13422 243.2
[M+HCOO]- 817.13516 250.8
[M+CH3COO]- 831.15081 280.8
[M+Na-2H]- 793.11163 252.1
[M]+ 772.13641 277.1
[M]- 772.13751 277.1
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.