CID 135730725

Dtxsid60890449

Structural Information

Molecular Formula
C26H26FN7O13S4
SMILES
CC1=CC(=C(C=C1S(=O)(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=NC(=NC(=N4)NCCOCCS(=O)(=O)C=C)F)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C26H26FN7O13S4/c1-3-48(36,37)9-8-47-7-6-28-25-30-24(27)31-26(32-25)29-16-4-5-17-15(11-16)12-21(51(44,45)46)22(23(17)35)34-33-18-13-19(49(38,39)40)14(2)10-20(18)50(41,42)43/h3-5,10-13,35H,1,6-9H2,2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H2,28,29,30,31,32)
InChIKey
FFZTYKYYJUUAHK-UHFFFAOYSA-N
Compound name
2-[[6-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

791.04553 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.05281 251.3
[M+Na]+ 814.03475 263.7
[M-H]- 790.03825 250.1
[M+NH4]+ 809.07935 255.8
[M+K]+ 830.00869 247.0
[M+H-H2O]+ 774.04279 238.4
[M+HCOO]- 836.04373 257.1
[M+CH3COO]- 850.05938 284.7
[M+Na-2H]- 812.02020 265.9
[M]+ 791.04498 282.6
[M]- 791.04608 282.6
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

patents stripe