CID 135730766

Ec 402-110-8

Structural Information

Molecular Formula
C29H26ClN7O16S5
SMILES
C=CS(=O)(=O)CCOCCNC1=NC(=NC(=N1)Cl)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=C(C5=C(C=C4)C(=CC=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C29H26ClN7O16S5/c1-2-54(39,40)11-10-53-9-8-31-28-33-27(30)34-29(35-28)32-20-14-16(55(41,42)43)12-15-13-22(57(47,48)49)24(25(38)23(15)20)37-36-19-7-6-17-18(26(19)58(50,51)52)4-3-5-21(17)56(44,45)46/h2-7,12-14,38H,1,8-11H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H2,31,32,33,34,35)
InChIKey
YETYYPCQVPTZNN-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-[2-(2-ethenylsulfonylethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-3-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

922.97284 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 923.98012 247.0
[M+Na]+ 945.96206 261.2
[M-H]- 921.96556 248.3
[M+NH4]+ 941.00666 252.9
[M+K]+ 961.93600 244.3
[M+H-H2O]+ 905.97010 236.8
[M+HCOO]- 967.97104 254.2
[M+CH3COO]- 981.98669 257.3
[M+Na-2H]- 943.94751 262.6
[M]+ 922.97229 281.5
[M]- 922.97339 281.5
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