CID 173429

75559-05-6

Structural Information

Molecular Formula
C30H22ClN7O13S4
SMILES
CN(C1=CC=CC=C1)C2=NC(=NC(=N2)NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=CC6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C30H22ClN7O13S4/c1-38(18-5-3-2-4-6-18)30-34-28(31)33-29(35-30)32-17-7-8-20-15(9-17)12-25(55(49,50)51)26(27(20)39)37-36-22-14-21-16(11-24(22)54(46,47)48)10-19(52(40,41)42)13-23(21)53(43,44)45/h2-14,39H,1H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,32,33,34,35)
InChIKey
KKLAHGDNWKSDHK-UHFFFAOYSA-N
Compound name
7-[[6-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

850.9847 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.99198 244.2
[M+Na]+ 873.97392 259.1
[M-H]- 849.97742 245.9
[M+NH4]+ 869.01852 250.7
[M+K]+ 889.94786 241.7
[M+H-H2O]+ 833.98196 231.3
[M+HCOO]- 895.98290 252.1
[M+CH3COO]- 909.99855 255.2
[M+Na-2H]- 871.95937 261.1
[M]+ 850.98415 285.0
[M]- 850.98525 285.0
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.