CID 5388019

Nsc630889

Structural Information

Molecular Formula
C38H26N4O2S2
SMILES
C1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=C(C=C2)/C=C(\NC(=O)C3=CC=CC=C3)/C4=NC5=CC=CC=C5S4)/C6=NC7=CC=CC=C7S6
InChI
InChI=1S/C38H26N4O2S2/c43-35(27-11-3-1-4-12-27)39-31(37-41-29-15-7-9-17-33(29)45-37)23-25-19-21-26(22-20-25)24-32(40-36(44)28-13-5-2-6-14-28)38-42-30-16-8-10-18-34(30)46-38/h1-24H,(H,39,43)(H,40,44)/b31-23-,32-24-
InChIKey
OZMRFBNVVNGYGK-PUHRYQSPSA-N
Compound name
N-[(Z)-2-[4-[(Z)-2-benzamido-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]-1-(1,3-benzothiazol-2-yl)ethenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.1497 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.15698 243.4
[M+Na]+ 657.13892 248.9
[M-H]- 633.14242 257.5
[M+NH4]+ 652.18352 246.5
[M+K]+ 673.11286 239.9
[M+H-H2O]+ 617.14696 234.8
[M+HCOO]- 679.14790 254.3
[M+CH3COO]- 693.16355 248.4
[M+Na-2H]- 655.12437 243.7
[M]+ 634.14915 246.9
[M]- 634.15025 246.9
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.