CID 101533126

Einecs 277-451-7

Structural Information

Molecular Formula
C40H42N10O18S4
SMILES
C1=CC(=CC=C1OC2=NC(=NC(=N2)N(CCO)CCO)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)OC6=CC=C(C=C6)S(=O)(=O)O)N(CCO)CCO)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C40H42N10O18S4/c51-19-15-49(16-20-52)37-43-35(45-39(47-37)67-29-7-11-31(12-8-29)69(55,56)57)41-27-5-3-25(33(23-27)71(61,62)63)1-2-26-4-6-28(24-34(26)72(64,65)66)42-36-44-38(50(17-21-53)18-22-54)48-40(46-36)68-30-9-13-32(14-10-30)70(58,59)60/h1-14,23-24,51-54H,15-22H2,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,41,43,45,47)(H,42,44,46,48)/b2-1+
InChIKey
BDGCWDSCRFHVBH-OWOJBTEDSA-N
Compound name
5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfophenoxy)-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

1078.1561 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1079.1634 288.1
[M+Na]+ 1101.1453 297.8
[M+NH4]+ 1096.1899 294.5
[M+K]+ 1117.1193 294.2
[M-H]- 1077.1488 290.1
[M+Na-2H]- 1099.1308 313.9
[M]+ 1078.1556 293.4
[M]- 1078.1566 293.4
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.