CID 15538775

321679-52-1

Structural Information

Molecular Formula
C31H28FN9O12S4
SMILES
C=CS(=O)(=O)CCOCCNC1=NC(=NC(=N1)F)NC2=CC=C(C=C2)N=NC3=CC=C(C=C3)N=NC4=CC5=C(C=C(C=C5S(=O)(=O)O)S(=O)(=O)O)C(=C4)S(=O)(=O)O
InChI
InChI=1S/C31H28FN9O12S4/c1-2-54(42,43)14-13-53-12-11-33-30-35-29(32)36-31(37-30)34-19-3-5-20(6-4-19)38-39-21-7-9-22(10-8-21)40-41-23-15-25-26(27(16-23)56(47,48)49)17-24(55(44,45)46)18-28(25)57(50,51)52/h2-10,15-18H,1,11-14H2,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H2,33,34,35,36,37)
InChIKey
WBKXKDGAPWKMSV-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

865.07245 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 866.07973 237.1
[M+Na]+ 888.06167 245.4
[M+NH4]+ 883.10627 242.5
[M+K]+ 904.03561 242.7
[M-H]- 864.06517 237.0
[M+Na-2H]- 886.04712 262.9
[M]+ 865.07190 240.7
[M]- 865.07300 240.7
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.