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 296.3
[M+Na]+ 963.30592 302.2
[M-H]- 939.30942 286.7
[M+NH4]+ 958.35052 295.9
[M+K]+ 979.27986 288.5
[M+H-H2O]+ 923.31396 276.8
[M+HCOO]- 985.31490 296.0
[M+CH3COO]- 999.33055 298.2
[M+Na-2H]- 961.29137 306.6
[M]+ 940.31615 315.9
[M]- 940.31725 315.9
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.