CID 136170950

Dtxsid90904301

Structural Information

Molecular Formula
C36H35Cl2N17O15S4
SMILES
CNC(=O)CN(C)C1=NC(=NC(=N1)NC2=CC(=C(C=C2)S(=O)(=O)O)N=NC3=C(C4=C(C(=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N=NC5=C(C=CC(=C5)NC6=NC(=NC(=N6)Cl)N(C)CC(=O)NC)S(=O)(=O)O)N)O)Cl
InChI
InChI=1S/C36H35Cl2N17O15S4/c1-40-24(56)13-54(3)35-46-31(37)44-33(48-35)42-16-5-7-20(71(59,60)61)18(11-16)50-52-28-22(73(65,66)67)9-15-10-23(74(68,69)70)29(30(58)26(15)27(28)39)53-51-19-12-17(6-8-21(19)72(62,63)64)43-34-45-32(38)47-36(49-34)55(4)14-25(57)41-2/h5-12,58H,13-14,39H2,1-4H3,(H,40,56)(H,41,57)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,42,44,46,48)(H,43,45,47,49)
InChIKey
YAKYOBKQKPQRKB-UHFFFAOYSA-N
Compound name
4-amino-3,6-bis[[5-[[4-chloro-6-[methyl-[2-(methylamino)-2-oxoethyl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

1143.0758 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1144.0831 282.0
[M+Na]+ 1166.0650 292.0
[M-H]- 1142.0685 282.5
[M+NH4]+ 1161.1096 286.5
[M+K]+ 1182.0390 277.6
[M+H-H2O]+ 1126.0731 267.5
[M+HCOO]- 1188.0740 286.5
[M+CH3COO]- 1202.0897 288.4
[M+Na-2H]- 1164.0505 307.7
[M]+ 1143.0753 321.9
[M]- 1143.0763 321.9
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

patents stripe