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 277.0
[M+Na]+ 853.19052 285.2
[M-H]- 829.19402 274.3
[M+NH4]+ 848.23512 280.5
[M+K]+ 869.16446 273.7
[M+H-H2O]+ 813.19856 258.3
[M+HCOO]- 875.19950 280.9
[M+CH3COO]- 889.21515 283.4
[M+Na-2H]- 851.17597 299.8
[M]+ 830.20075 317.1
[M]- 830.20185 317.1
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.