CID 163176

68003-31-6

Structural Information

Molecular Formula
C40H42N10O12S2
SMILES
C1=CC=C(C=C1)NC2=NC(=NC(=N2)OCCOCCO)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)OCCOCCO)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C40H42N10O12S2/c51-17-19-59-21-23-61-39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(53,54)55)11-12-28-14-16-32(26-34(28)64(56,57)58)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)62-24-22-60-20-18-52/h1-16,25-26,51-52H,17-24H2,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50)
InChIKey
JJDBTBARIXSPRS-UHFFFAOYSA-N
Compound name
5-[[4-anilino-6-[2-(2-hydroxyethoxy)ethoxy]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-[2-(2-hydroxyethoxy)ethoxy]-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

918.2425 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.24978 278.0
[M+Na]+ 941.23172 288.7
[M-H]- 917.23522 271.7
[M+NH4]+ 936.27632 280.1
[M+K]+ 957.20566 270.4
[M+H-H2O]+ 901.23976 257.5
[M+HCOO]- 963.24070 280.7
[M+CH3COO]- 977.25635 283.3
[M+Na-2H]- 939.21717 286.8
[M]+ 918.24195 308.4
[M]- 918.24305 308.4
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.