CID 163153

67828-24-4

Structural Information

Molecular Formula
C36H52N12O14S2
SMILES
C1=CC(=C(C=C1NC2=NC(=NC(=N2)NCCOCCO)NCCOCCO)S(=O)(=O)O)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)NCCOCCO)NCCOCCO)S(=O)(=O)O
InChI
InChI=1S/C36H52N12O14S2/c49-11-19-59-15-7-37-31-43-32(38-8-16-60-20-12-50)46-35(45-31)41-27-5-3-25(29(23-27)63(53,54)55)1-2-26-4-6-28(24-30(26)64(56,57)58)42-36-47-33(39-9-17-61-21-13-51)44-34(48-36)40-10-18-62-22-14-52/h1-6,23-24,49-52H,7-22H2,(H,53,54,55)(H,56,57,58)(H3,37,38,41,43,45,46)(H3,39,40,42,44,47,48)
InChIKey
ZXNGJFFPBIUIIL-UHFFFAOYSA-N
Compound name
5-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-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

940.3167 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.32398 285.7
[M+Na]+ 963.30592 293.5
[M+NH4]+ 958.35052 291.0
[M+K]+ 979.27986 286.8
[M-H]- 939.30942 285.5
[M+Na-2H]- 961.29137 304.3
[M]+ 940.31615 289.7
[M]- 940.31725 289.7
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.