CID 5483377

Einecs 228-897-6

Structural Information

Molecular Formula
C36H19N3O5S
SMILES
C1=CC=C(C=C1)C(=O)NC2=C3C(=C(C(=C2)C4=NC5=C(S4)C=C6C(=C5)C(=O)C7=CC=CC=C7C6=O)N)C(=O)C8=CC=CC=C8C3=O
InChI
InChI=1S/C36H19N3O5S/c37-30-24(36-39-25-14-22-23(16-27(25)45-36)32(41)19-11-5-4-10-18(19)31(22)40)15-26(38-35(44)17-8-2-1-3-9-17)28-29(30)34(43)21-13-7-6-12-20(21)33(28)42/h1-16H,37H2,(H,38,44)
InChIKey
LSCZRKJYCZGWDE-UHFFFAOYSA-N
Compound name
N-[4-amino-3-(5,10-dioxonaphtho[2,3-f][1,3]benzothiazol-2-yl)-9,10-dioxoanthracen-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

605.10455 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.11183 238.3
[M+Na]+ 628.09377 246.7
[M-H]- 604.09727 250.0
[M+NH4]+ 623.13837 244.2
[M+K]+ 644.06771 239.9
[M+H-H2O]+ 588.10181 226.6
[M+HCOO]- 650.10275 248.2
[M+CH3COO]- 664.11840 244.0
[M+Na-2H]- 626.07922 240.3
[M]+ 605.10400 242.3
[M]- 605.10510 242.3
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.