CID 101533126

Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis(5-((4-(bis(2-hydroxyethyl)amino)-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl)amino)-, tetrasodium salt

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 289.5
[M+Na]+ 1101.1453 301.9
[M-H]- 1077.1488 288.4
[M+NH4]+ 1096.1899 293.5
[M+K]+ 1117.1193 281.9
[M+H-H2O]+ 1061.1534 272.8
[M+HCOO]- 1123.1543 293.8
[M+CH3COO]- 1137.1700 295.8
[M+Na-2H]- 1099.1308 300.7
[M]+ 1078.1556 323.9
[M]- 1078.1566 323.9
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.