CID 165379

5938-85-2

Structural Information

Molecular Formula
C29H22N6O8S2
SMILES
C1=CC(=CC=C1C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C=C4)N=NC5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C29H22N6O8S2/c30-19-3-1-17(2-4-19)29(37)31-23-11-14-25-18(15-23)16-26(45(41,42)43)27(28(25)36)35-34-21-7-5-20(6-8-21)32-33-22-9-12-24(13-10-22)44(38,39)40/h1-16,36H,30H2,(H,31,37)(H,38,39,40)(H,41,42,43)
InChIKey
YSMIYEOFRYLZQA-UHFFFAOYSA-N
Compound name
7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

646.09406 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.10134 235.6
[M+Na]+ 669.08328 244.4
[M+NH4]+ 664.12788 237.5
[M+K]+ 685.05722 240.8
[M-H]- 645.08678 242.8
[M+Na-2H]- 667.06873 260.8
[M]+ 646.09351 239.3
[M]- 646.09461 239.3
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

patents stripe