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 336.9
[M+Na]+ 1195.4735 341.3
[M-H]- 1171.4770 327.6
[M+NH4]+ 1190.5181 335.5
[M+K]+ 1211.4475 326.3
[M+H-H2O]+ 1155.4816 316.9
[M+HCOO]- 1217.4825 334.7
[M+CH3COO]- 1231.4982 335.9
[M+Na-2H]- 1193.4590 347.4
[M]+ 1172.4838 351.0
[M]- 1172.4848 351.0
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.