CID 5274807

Chembl253585

Structural Information

Molecular Formula
C30H28N4O4S
SMILES
COC1=CC(=C(C=C1)OC)C(=O)NC2=NC3=C(S2)C=C(C=C3)C(=O)NCCNCC4=CC5=CC=CC=C5C=C4
InChI
InChI=1S/C30H28N4O4S/c1-37-23-10-12-26(38-2)24(17-23)29(36)34-30-33-25-11-9-22(16-27(25)39-30)28(35)32-14-13-31-18-19-7-8-20-5-3-4-6-21(20)15-19/h3-12,15-17,31H,13-14,18H2,1-2H3,(H,32,35)(H,33,34,36)
InChIKey
ZDQDVTJDANMHRR-UHFFFAOYSA-N
Compound name
2-[(2,5-dimethoxybenzoyl)amino]-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

540.1831 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.19038 225.5
[M+Na]+ 563.17232 230.3
[M-H]- 539.17582 235.3
[M+NH4]+ 558.21692 232.0
[M+K]+ 579.14626 224.5
[M+H-H2O]+ 523.18036 214.8
[M+HCOO]- 585.18130 242.8
[M+CH3COO]- 599.19695 232.2
[M+Na-2H]- 561.15777 228.3
[M]+ 540.18255 232.6
[M]- 540.18365 232.6
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.