CID 172359

Cuprate(4-), (3-(2-(8-((4-chloro-6-((2-methylphenyl)amino)-1,3,5-triazin-2-yl)amino)-1-(hydroxy-kappao)-3,6-disulfo-2-naphthalenyl)diazenyl-kappan1)-4-(hydroxy-kappao)-1,5-naphthalenedisulfonato(6-))-, sodium (1:4)

Structural Information

Molecular Formula
C30H22ClN7O14S4
SMILES
CC1=CC=CC=C1NC2=NC(=NC(=N2)Cl)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=CC(=C6C=CC=C(C6=C5O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C30H22ClN7O14S4/c1-13-5-2-3-7-17(13)32-29-34-28(31)35-30(36-29)33-18-11-15(53(41,42)43)9-14-10-22(56(50,51)52)25(27(40)23(14)18)38-37-19-12-21(55(47,48)49)16-6-4-8-20(54(44,45)46)24(16)26(19)39/h2-12,39-40H,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H2,32,33,34,35,36)
InChIKey
JEZORPOIAMHSOB-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-(2-methylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-hydroxy-4,8-disulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

866.9796 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.98688 250.6
[M+Na]+ 889.96882 265.6
[M-H]- 865.97232 251.8
[M+NH4]+ 885.01342 256.9
[M+K]+ 905.94276 248.7
[M+H-H2O]+ 849.97686 238.4
[M+HCOO]- 911.97780 258.1
[M+CH3COO]- 925.99345 261.2
[M+Na-2H]- 887.95427 267.1
[M]+ 866.97905 288.8
[M]- 866.98015 288.8
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.