CID 136377353

2,7-naphthalenedisulfonic acid, 5-((4-chloro-6-((4-((4-chloro-6-((8-hydroxy-3,6-disulfo-7-(2-(2-sulfophenyl)diazenyl)-1-naphthalenyl)amino)-1,3,5-triazin-2-yl)amino)phenyl)methylamino)-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-(2-(2-sulfophenyl)diazenyl)-, potassium sodium salt (1:?:?)

Structural Information

Molecular Formula
C45H32Cl2N14O20S6
SMILES
CN(C1=CC=C(C=C1)NC2=NC(=NC(=N2)Cl)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=CC=CC=C5S(=O)(=O)O)S(=O)(=O)O)C6=NC(=NC(=N6)NC7=C8C(=CC(=C7)S(=O)(=O)O)C=C(C(=C8O)N=NC9=CC=CC=C9S(=O)(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C45H32Cl2N14O20S6/c1-61(45-54-41(47)53-44(56-45)50-29-19-25(83(67,68)69)15-21-17-33(87(79,80)81)37(39(63)35(21)29)60-58-27-7-3-5-9-31(27)85(73,74)75)23-12-10-22(11-13-23)48-42-51-40(46)52-43(55-42)49-28-18-24(82(64,65)66)14-20-16-32(86(76,77)78)36(38(62)34(20)28)59-57-26-6-2-4-8-30(26)84(70,71)72/h2-19,62-63H,1H3,(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,50,53,54,56)(H2,48,49,51,52,55)
InChIKey
ZNJVAFGWMXVICT-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-[4-[[4-chloro-6-[[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]-methylamino]anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

1349.9619 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1350.9692 289.2
[M+Na]+ 1372.9511 304.7
[M-H]- 1348.9546 293.3
[M+NH4]+ 1367.9957 296.1
[M+K]+ 1388.9251 287.4
[M+H-H2O]+ 1332.9592 279.3
[M+HCOO]- 1394.9601 296.1
[M+CH3COO]- 1408.9758 297.5
[M+Na-2H]- 1370.9366 308.2
[M]+ 1349.9614 329.5
[M]- 1349.9624 329.5
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

patents stripe