CID 22833393

Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis(5-((4-((3-amino-3-oxopropyl)(2-hydroxyethyl)amino)-6-((4-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-, sodium salt (1:4)

Structural Information

Molecular Formula
C42H46N14O16S4
SMILES
C1=CC(=CC=C1NC2=NC(=NC(=N2)N(CCC(=O)N)CCO)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=C(C=C6)S(=O)(=O)O)N(CCC(=O)N)CCO)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C42H46N14O16S4/c43-35(59)15-17-55(19-21-57)41-51-37(45-27-7-11-31(12-8-27)73(61,62)63)49-39(53-41)47-29-5-3-25(33(23-29)75(67,68)69)1-2-26-4-6-30(24-34(26)76(70,71)72)48-40-50-38(46-28-9-13-32(14-10-28)74(64,65)66)52-42(54-40)56(20-22-58)18-16-36(44)60/h1-14,23-24,57-58H,15-22H2,(H2,43,59)(H2,44,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H2,45,47,49,51,53)(H2,46,48,50,52,54)/b2-1+
InChIKey
SJYKAYWVURIMJY-OWOJBTEDSA-N
Compound name
5-[[4-[(3-amino-3-oxopropyl)-(2-hydroxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[(3-amino-3-oxopropyl)-(2-hydroxyethyl)amino]-6-(4-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

2
Patents

1130.21 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1131.2173 308.1
[M+Na]+ 1153.1992 318.4
[M-H]- 1129.2027 308.0
[M+NH4]+ 1148.2438 312.1
[M+K]+ 1169.1732 302.5
[M+H-H2O]+ 1113.2073 289.9
[M+HCOO]- 1175.2082 311.6
[M+CH3COO]- 1189.2239 312.9
[M+Na-2H]- 1151.1847 326.8
[M]+ 1130.2095 347.2
[M]- 1130.2105 347.2
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

patents stripe