CID 483076

4-hydroxy-7-({[5-hydroxy-7-sulfo-6-(1h-1,2,4-triazol-5-yldiazenyl)(2-naphthyl)]amino}carbonylamino)-3-(1h-1,2,4-triazol-5-yldiazenyl)naphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C25H18N12O9S2
SMILES
C1=CC2=C(C(=C(C=C2C=C1NC(=O)NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=NC=NN5)S(=O)(=O)O)S(=O)(=O)O)N=NC6=NC=NN6)O
InChI
InChI=1S/C25H18N12O9S2/c38-21-15-3-1-13(5-11(15)7-17(47(41,42)43)19(21)32-36-23-26-9-28-34-23)30-25(40)31-14-2-4-16-12(6-14)8-18(48(44,45)46)20(22(16)39)33-37-24-27-10-29-35-24/h1-10,38-39H,(H,26,28,34)(H,27,29,35)(H2,30,31,40)(H,41,42,43)(H,44,45,46)
InChIKey
PFFXEHVBVMCMOX-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-7-sulfo-6-(1H-1,2,4-triazol-5-yldiazenyl)naphthalen-2-yl]carbamoylamino]-3-(1H-1,2,4-triazol-5-yldiazenyl)naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

694.0761 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.08338 241.2
[M+Na]+ 717.06532 251.7
[M-H]- 693.06882 235.7
[M+NH4]+ 712.10992 244.4
[M+K]+ 733.03926 244.0
[M+H-H2O]+ 677.07336 222.9
[M+HCOO]- 739.07430 245.5
[M+CH3COO]- 753.08995 248.8
[M+Na-2H]- 715.05077 245.1
[M]+ 694.07555 275.3
[M]- 694.07665 275.3
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.