CID 22833393

29637-52-3

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

0
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 289.3
[M+Na]+ 1153.1992 299.9
[M+NH4]+ 1148.2438 297.5
[M+K]+ 1169.1732 294.4
[M-H]- 1129.2027 293.0
[M+Na-2H]- 1151.1847 317.3
[M]+ 1130.2095 296.5
[M]- 1130.2105 296.5
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.