CID 136180125

Dtxsid10890479

Structural Information

Molecular Formula
C25H25FN8O13S4
SMILES
C=CS(=O)(=O)CCOCCNC1=NC(=NC(=N1)F)NC2=CC(=C(C=C2)N=NC3=C(C(=CC4=CC(=CC(=C43)O)S(=O)(=O)O)S(=O)(=O)O)N)S(=O)(=O)O
InChI
InChI=1S/C25H25FN8O13S4/c1-2-48(36,37)8-7-47-6-5-28-24-30-23(26)31-25(32-24)29-14-3-4-16(18(11-14)50(41,42)43)33-34-22-20-13(10-19(21(22)27)51(44,45)46)9-15(12-17(20)35)49(38,39)40/h2-4,9-12,35H,1,5-8,27H2,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H2,28,29,30,31,32)
InChIKey
HLEIAOWHJCRAPS-UHFFFAOYSA-N
Compound name
3-amino-4-[[4-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

792.0408 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.04808 255.8
[M+Na]+ 815.03002 267.7
[M-H]- 791.03352 254.4
[M+NH4]+ 810.07462 260.2
[M+K]+ 831.00396 252.7
[M+H-H2O]+ 775.03806 242.7
[M+HCOO]- 837.03900 261.3
[M+CH3COO]- 851.05465 264.3
[M+Na-2H]- 813.01547 271.5
[M]+ 792.04025 287.9
[M]- 792.04135 287.9
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.