CID 175264

72906-65-1

Structural Information

Molecular Formula
C30H22ClN7O14S4
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)O)NC2=NC(=NC(=N2)Cl)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=C(C=C(C6=CC=CC=C65)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C30H22ClN7O14S4/c1-13-8-15(53(41,42)43)6-7-19(13)32-29-34-28(31)35-30(36-29)33-20-11-16(54(44,45)46)9-14-10-23(56(50,51)52)26(27(40)24(14)20)38-37-25-18-5-3-2-4-17(18)22(12-21(25)39)55(47,48)49/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
IOJNWFAWIWMLHC-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-hydroxy-4-sulfonaphthalen-1-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 236.4
[M+Na]+ 889.96882 244.8
[M+NH4]+ 885.01342 241.7
[M+K]+ 905.94276 244.3
[M-H]- 865.97232 236.6
[M+Na-2H]- 887.95427 262.5
[M]+ 866.97905 239.9
[M]- 866.98015 239.9
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.