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 270.4
[M+Na]+ 888.06167 283.3
[M-H]- 864.06517 270.3
[M+NH4]+ 883.10627 275.6
[M+K]+ 904.03561 267.1
[M+H-H2O]+ 848.06971 255.8
[M+HCOO]- 910.07065 276.3
[M+CH3COO]- 924.08630 278.9
[M+Na-2H]- 886.04712 287.3
[M]+ 865.07190 308.3
[M]- 865.07300 308.3
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.