CID 136090733

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

Structural Information

Molecular Formula
C37H29ClN10O22S7
SMILES
C1=CC(=CC(=C1)S(=O)(=O)CCOS(=O)(=O)O)NC2=NC(=NC(=N2)Cl)NC3=CC(=C(C=C3)S(=O)(=O)O)N=NC4=C(C=C5C=C(C(=C(C5=C4N)O)N=NC6=C(C7=C(C=C6)C(=CC=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C37H29ClN10O22S7/c38-35-42-36(40-18-3-1-4-20(15-18)71(50,51)12-11-70-77(67,68)69)44-37(43-35)41-19-7-10-26(73(55,56)57)24(16-19)46-47-31-27(74(58,59)60)13-17-14-28(75(61,62)63)32(33(49)29(17)30(31)39)48-45-23-9-8-21-22(34(23)76(64,65)66)5-2-6-25(21)72(52,53)54/h1-10,13-16,49H,11-12,39H2,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H2,40,41,42,43,44)
InChIKey
LXURQYPCRWMXGL-UHFFFAOYSA-N
Compound name
4-amino-3-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[(1,5-disulfonaphthalen-2-yl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

1223.9192 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1224.9265 284.1
[M+Na]+ 1246.9084 298.9
[M-H]- 1222.9119 289.5
[M+NH4]+ 1241.9530 291.2
[M+K]+ 1262.8824 284.0
[M+H-H2O]+ 1206.9165 276.7
[M+HCOO]- 1268.9174 291.5
[M+CH3COO]- 1282.9331 293.1
[M+Na-2H]- 1244.8939 303.1
[M]+ 1223.9187 320.8
[M]- 1223.9197 320.8
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

patents stripe