CID 57352650

68413-51-4

Structural Information

Molecular Formula
C38H40N12O14S4
SMILES
CN(CCO)C1=NC(=NC(=N1)NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC(=CC=C5)S(=O)(=O)O)N(C)CCO)S(=O)(=O)O)S(=O)(=O)O)NC6=CC(=CC=C6)S(=O)(=O)O
InChI
InChI=1S/C38H40N12O14S4/c1-49(15-17-51)37-45-33(39-25-5-3-7-29(19-25)65(53,54)55)43-35(47-37)41-27-13-11-23(31(21-27)67(59,60)61)9-10-24-12-14-28(22-32(24)68(62,63)64)42-36-44-34(46-38(48-36)50(2)16-18-52)40-26-6-4-8-30(20-26)66(56,57)58/h3-14,19-22,51-52H,15-18H2,1-2H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,39,41,43,45,47)(H2,40,42,44,46,48)
InChIKey
ZJNUBJMHKNYWJJ-UHFFFAOYSA-N
Compound name
5-[[4-[2-hydroxyethyl(methyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[2-hydroxyethyl(methyl)amino]-6-(3-sulfoanilino)-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

1016.167 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1017.1743 289.2
[M+Na]+ 1039.1562 302.0
[M-H]- 1015.1597 288.0
[M+NH4]+ 1034.2008 293.7
[M+K]+ 1055.1302 283.4
[M+H-H2O]+ 999.16426 272.1
[M+HCOO]- 1061.1652 293.8
[M+CH3COO]- 1075.1809 295.8
[M+Na-2H]- 1037.1417 303.3
[M]+ 1016.1665 329.0
[M]- 1016.1675 329.0
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.