CID 170259

39951-80-9

Structural Information

Molecular Formula
C31H19N3O5S
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=CC(=C(C(=C3)C4=NC5=CC=CC=C5S4)O)CN6C(=O)C7=CC=CC=C7C6=O
InChI
InChI=1S/C31H19N3O5S/c35-26-18(16-34-30(38)21-9-3-4-10-22(21)31(34)39)13-17(14-23(26)27-32-24-11-5-6-12-25(24)40-27)15-33-28(36)19-7-1-2-8-20(19)29(33)37/h1-14,35H,15-16H2
InChIKey
XSHSFYWQOREZSK-UHFFFAOYSA-N
Compound name
2-[[3-(1,3-benzothiazol-2-yl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyphenyl]methyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

545.10455 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.11183 230.9
[M+Na]+ 568.09377 247.4
[M+NH4]+ 563.13837 237.4
[M+K]+ 584.06771 242.3
[M-H]- 544.09727 237.7
[M+Na-2H]- 566.07922 236.6
[M]+ 545.10400 235.8
[M]- 545.10510 235.8
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

patents stripe