CID 78322

10126-90-6

Structural Information

Molecular Formula
C29H18N2O17S4
SMILES
C1=CC=C2C(=C1)C(=C3C=CC(=C(C3=C2OS(=O)(=O)O)N)C4=NC5=CC6=C(C7=CC=CC=C7C(=C6C=C5O4)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C29H18N2O17S4/c30-24-18(10-9-17-23(24)28(48-52(41,42)43)16-8-4-3-7-15(16)25(17)45-49(32,33)34)29-31-21-11-19-20(12-22(21)44-29)27(47-51(38,39)40)14-6-2-1-5-13(14)26(19)46-50(35,36)37/h1-12H,30H2,(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)
InChIKey
QZXVIVPPIIRMCP-UHFFFAOYSA-N
Compound name
[2-(1-amino-9,10-disulfooxyanthracen-2-yl)-5-sulfooxynaphtho[3,2-f][1,3]benzoxazol-10-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

793.94885 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.95613 251.0
[M+Na]+ 816.93807 259.1
[M+NH4]+ 811.98267 255.1
[M+K]+ 832.91201 259.5
[M-H]- 792.94157 250.6
[M+Na-2H]- 814.92352 272.1
[M]+ 793.94830 253.5
[M]- 793.94940 253.5
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