CID 132427611

Dtxsid70890455

Structural Information

Molecular Formula
C35H34N12O9S2
SMILES
CC(=O)NC1=C(C=CC(=C1)NC2=NC(=NC(=N2)N3CCOCC3)NC4=CC(=C(C=C4)N=NC5=CC(=CC=C5)S(=O)(=O)O)NC(=O)C)N=NC6=CC(=CC=C6)S(=O)(=O)O
InChI
InChI=1S/C35H34N12O9S2/c1-21(48)36-31-19-23(9-11-29(31)45-43-25-5-3-7-27(17-25)57(50,51)52)38-33-40-34(42-35(41-33)47-13-15-56-16-14-47)39-24-10-12-30(32(20-24)37-22(2)49)46-44-26-6-4-8-28(18-26)58(53,54)55/h3-12,17-20H,13-16H2,1-2H3,(H,36,48)(H,37,49)(H,50,51,52)(H,53,54,55)(H2,38,39,40,41,42)
InChIKey
WKEYWQIQMDQTHE-UHFFFAOYSA-N
Compound name
3-[[2-acetamido-4-[[4-[3-acetamido-4-[(3-sulfophenyl)diazenyl]anilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

830.2013 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.20858 269.7
[M+Na]+ 853.19052 277.1
[M+NH4]+ 848.23512 275.4
[M+K]+ 869.16446 272.6
[M-H]- 829.19402 269.9
[M+Na-2H]- 851.17597 293.1
[M]+ 830.20075 274.0
[M]- 830.20185 274.0
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.