CID 165359868

Dtxsid201339274

Structural Information

Molecular Formula
C27H19N7O12S2
SMILES
C1=CC=C(C(=C1)C(=O)O)NC2=NC(=O)N=C(N2)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=CC=CC=C5C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C27H19N7O12S2/c35-22-20-12(10-19(48(44,45)46)21(22)34-33-17-8-4-2-6-15(17)24(38)39)9-13(47(41,42)43)11-18(20)29-26-30-25(31-27(40)32-26)28-16-7-3-1-5-14(16)23(36)37/h1-11,35H,(H,36,37)(H,38,39)(H,41,42,43)(H,44,45,46)(H3,28,29,30,31,32,40)
InChIKey
ZBSNVMURHJTEMX-UHFFFAOYSA-N
Compound name
2-[[6-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-4-oxo-1H-1,3,5-triazin-2-yl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

697.0533 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.06058 242.1
[M+Na]+ 720.04252 251.7
[M-H]- 696.04602 240.3
[M+NH4]+ 715.08712 245.8
[M+K]+ 736.01646 238.1
[M+H-H2O]+ 680.05056 224.7
[M+HCOO]- 742.05150 247.2
[M+CH3COO]- 756.06715 250.8
[M+Na-2H]- 718.02797 259.0
[M]+ 697.05275 275.0
[M]- 697.05385 275.0
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.