CID 16130906

Chembl1207760

Structural Information

Molecular Formula
C50H50N20O18S6
SMILES
C1=CC(=CC(=C1)S(=O)(=O)NCC(=O)N)NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)NCC(=O)N)NC7=CC(=CC=C7)S(=O)(=O)NCC(=O)N)S(=O)(=O)O)S(=O)(=O)O)NC8=CC(=CC=C8)S(=O)(=O)NCC(=O)N
InChI
InChI=1S/C50H50N20O18S6/c51-41(71)23-55-89(75,76)33-9-1-5-27(17-33)59-45-65-46(60-28-6-2-10-34(18-28)90(77,78)56-24-42(52)72)68-49(67-45)63-31-13-15-37(39(21-31)93(83,84)85)38-16-14-32(22-40(38)94(86,87)88)64-50-69-47(61-29-7-3-11-35(19-29)91(79,80)57-25-43(53)73)66-48(70-50)62-30-8-4-12-36(20-30)92(81,82)58-26-44(54)74/h1-22,55-58H,23-26H2,(H2,51,71)(H2,52,72)(H2,53,73)(H2,54,74)(H,83,84,85)(H,86,87,88)(H3,59,60,63,65,67,68)(H3,61,62,64,66,69,70)
InChIKey
PRQSPKGMDOGVJC-UHFFFAOYSA-N
Compound name
5-[[4,6-bis[3-[(2-amino-2-oxoethyl)sulfamoyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[4-[[4,6-bis[3-[(2-amino-2-oxoethyl)sulfamoyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1410.1936 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1411.2009 329.3
[M+Na]+ 1433.1828 339.9
[M-H]- 1409.1863 333.2
[M+NH4]+ 1428.2274 334.3
[M+K]+ 1449.1568 328.5
[M+H-H2O]+ 1393.1909 314.7
[M+HCOO]- 1455.1918 332.9
[M+CH3COO]- 1469.2075 333.1
[M+Na-2H]- 1431.1683 353.4
[M]+ 1410.1931 366.0
[M]- 1410.1941 366.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.