CID 16130902

Chembl415008

Structural Information

Molecular Formula
C68H80N24O22S6
SMILES
C1=CC(=CC(=C1)S(=O)(=O)N(CCC(=O)N)CCC(=O)N)NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)N(CCC(=O)N)CCC(=O)N)NC7=CC(=CC=C7)S(=O)(=O)N(CCC(=O)N)CCC(=O)N)S(=O)(=O)O)S(=O)(=O)O)NC8=CC(=CC=C8)S(=O)(=O)N(CCC(=O)N)CCC(=O)N
InChI
InChI=1S/C68H80N24O22S6/c69-55(93)19-27-89(28-20-56(70)94)115(101,102)49-9-1-5-43(35-49)77-63-83-64(78-44-6-2-10-50(36-44)116(103,104)90(29-21-57(71)95)30-22-58(72)96)86-67(85-63)81-47-17-15-41(53(39-47)119(109,110)111)13-14-42-16-18-48(40-54(42)120(112,113)114)82-68-87-65(79-45-7-3-11-51(37-45)117(105,106)91(31-23-59(73)97)32-24-60(74)98)84-66(88-68)80-46-8-4-12-52(38-46)118(107,108)92(33-25-61(75)99)34-26-62(76)100/h1-18,35-40H,19-34H2,(H2,69,93)(H2,70,94)(H2,71,95)(H2,72,96)(H2,73,97)(H2,74,98)(H2,75,99)(H2,76,100)(H,109,110,111)(H,112,113,114)(H3,77,78,81,83,85,86)(H3,79,80,82,84,87,88)/b14-13+
InChIKey
XXLRTCMTQDATSL-BUHFOSPRSA-N
Compound name
5-[[4,6-bis[3-[bis(3-amino-3-oxopropyl)sulfamoyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis[3-[bis(3-amino-3-oxopropyl)sulfamoyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1776.4203 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1777.4276 341.4
[M+Na]+ 1799.4095 346.2
[M-H]- 1775.4130 347.6
[M+NH4]+ 1794.4541 344.2
[M+K]+ 1815.3835 337.3
[M+H-H2O]+ 1759.4176 324.8
[M+HCOO]- 1821.4185 342.2
[M+CH3COO]- 1835.4342 341.8
[M+Na-2H]- 1797.3950 373.1
[M]+ 1776.4198 365.0
[M]- 1776.4208 365.0
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.