CID 16130905

Chembl1160582

Structural Information

Molecular Formula
C54H58N20O18S6
SMILES
C1=CC(=CC(=C1)S(=O)(=O)NCCC(=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)NCCC(=O)N)NC7=CC(=CC=C7)S(=O)(=O)NCCC(=O)N)S(=O)(=O)O)S(=O)(=O)O)NC8=CC(=CC=C8)S(=O)(=O)NCCC(=O)N
InChI
InChI=1S/C54H58N20O18S6/c55-45(75)17-21-59-93(79,80)37-9-1-5-31(25-37)63-49-69-50(64-32-6-2-10-38(26-32)94(81,82)60-22-18-46(56)76)72-53(71-49)67-35-13-15-41(43(29-35)97(87,88)89)42-16-14-36(30-44(42)98(90,91)92)68-54-73-51(65-33-7-3-11-39(27-33)95(83,84)61-23-19-47(57)77)70-52(74-54)66-34-8-4-12-40(28-34)96(85,86)62-24-20-48(58)78/h1-16,25-30,59-62H,17-24H2,(H2,55,75)(H2,56,76)(H2,57,77)(H2,58,78)(H,87,88,89)(H,90,91,92)(H3,63,64,67,69,71,72)(H3,65,66,68,70,73,74)
InChIKey
YHYAEZYRKYNTCI-UHFFFAOYSA-N
Compound name
5-[[4,6-bis[3-[(3-amino-3-oxopropyl)sulfamoyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[4-[[4,6-bis[3-[(3-amino-3-oxopropyl)sulfamoyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1466.2562 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1467.2635 335.7
[M+Na]+ 1489.2454 346.2
[M-H]- 1465.2489 339.5
[M+NH4]+ 1484.2900 340.5
[M+K]+ 1505.2194 334.5
[M+H-H2O]+ 1449.2535 320.8
[M+HCOO]- 1511.2544 339.0
[M+CH3COO]- 1525.2701 339.1
[M+Na-2H]- 1487.2309 360.0
[M]+ 1466.2557 371.9
[M]- 1466.2567 371.9
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.