CID 107039

68003-30-5

Structural Information

Molecular Formula
C38H38N10O10S2
SMILES
CC(COC1=NC(=NC(=N1)NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=CC=C5)OCC(C)O)S(=O)(=O)O)S(=O)(=O)O)NC6=CC=CC=C6)O
InChI
InChI=1S/C38H38N10O10S2/c1-23(49)21-57-37-45-33(39-27-9-5-3-6-10-27)43-35(47-37)41-29-17-15-25(31(19-29)59(51,52)53)13-14-26-16-18-30(20-32(26)60(54,55)56)42-36-44-34(40-28-11-7-4-8-12-28)46-38(48-36)58-22-24(2)50/h3-20,23-24,49-50H,21-22H2,1-2H3,(H,51,52,53)(H,54,55,56)(H2,39,41,43,45,47)(H2,40,42,44,46,48)
InChIKey
QEQBAGMWDBBJST-UHFFFAOYSA-N
Compound name
5-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

858.2214 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.22868 265.9
[M+Na]+ 881.21062 277.0
[M-H]- 857.21412 261.1
[M+NH4]+ 876.25522 268.9
[M+K]+ 897.18456 258.6
[M+H-H2O]+ 841.21866 245.0
[M+HCOO]- 903.21960 269.7
[M+CH3COO]- 917.23525 272.5
[M+Na-2H]- 879.19607 277.1
[M]+ 858.22085 302.4
[M]- 858.22195 302.4
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.