CID 136056719

178452-72-7

Structural Information

Molecular Formula
C26H19N9O10S2
SMILES
C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=C(C=C3)S(=O)(=O)NC4=NC(=C(C(=O)N4)N=NC5=C(C(=CC(=C5)S(=O)(=O)O)[N+](=O)[O-])O)N)O
InChI
InChI=1S/C26H19N9O10S2/c27-24-22(33-31-18-11-16(47(43,44)45)12-19(23(18)37)35(39)40)25(38)29-26(28-24)34-46(41,42)15-8-6-14(7-9-15)30-32-21-17-4-2-1-3-13(17)5-10-20(21)36/h1-12,36-37H,(H,43,44,45)(H4,27,28,29,34,38)
InChIKey
VCRKWQIKFILPSR-UHFFFAOYSA-N
Compound name
3-[[4-amino-2-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]sulfonylamino]-6-oxo-1H-pyrimidin-5-yl]diazenyl]-4-hydroxy-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

681.06964 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.07692 239.6
[M+Na]+ 704.05886 250.0
[M-H]- 680.06236 240.5
[M+NH4]+ 699.10346 245.7
[M+K]+ 720.03280 240.5
[M+H-H2O]+ 664.06690 224.9
[M+HCOO]- 726.06784 247.1
[M+CH3COO]- 740.08349 274.8
[M+Na-2H]- 702.04431 271.2
[M]+ 681.06909 288.8
[M]- 681.07019 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.