CID 170857

50556-36-0

Structural Information

Molecular Formula
C48H76N12O18S2
SMILES
C1=CC(=C(C=C1NC2=NC(=NC(=N2)NCCCOCCOCCO)NCCCOCCOCCO)S(=O)(=O)O)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)NCCCOCCOCCO)NCCCOCCOCCO)S(=O)(=O)O
InChI
InChI=1S/C48H76N12O18S2/c61-15-23-75-31-27-71-19-1-11-49-43-55-44(50-12-2-20-72-28-32-76-24-16-62)58-47(57-43)53-39-9-7-37(41(35-39)79(65,66)67)5-6-38-8-10-40(36-42(38)80(68,69)70)54-48-59-45(51-13-3-21-73-29-33-77-25-17-63)56-46(60-48)52-14-4-22-74-30-34-78-26-18-64/h5-10,35-36,61-64H,1-4,11-34H2,(H,65,66,67)(H,68,69,70)(H3,49,50,53,55,57,58)(H3,51,52,54,56,59,60)
InChIKey
RJGUDBGJXDLDCZ-UHFFFAOYSA-N
Compound name
5-[[4,6-bis[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1172.4843 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1173.4916 331.1
[M+Na]+ 1195.4735 338.9
[M+NH4]+ 1190.5181 336.6
[M+K]+ 1211.4475 330.4
[M-H]- 1171.4770 331.9
[M+Na-2H]- 1193.4590 349.7
[M]+ 1172.4838 335.9
[M]- 1172.4848 335.9
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

No patent data available for this compound.