CID 5278303

Ym-53403

Structural Information

Molecular Formula
C36H29N3O3S
SMILES
C1CC1NC(=O)C2=CC3=C(S2)C4=CC=CC=C4N(CC3)C(=O)C5=CC=C(C=C5)NC(=O)C6=CC=CC=C6C7=CC=CC=C7
InChI
InChI=1S/C36H29N3O3S/c40-34(29-11-5-4-10-28(29)23-8-2-1-3-9-23)37-26-16-14-24(15-17-26)36(42)39-21-20-25-22-32(35(41)38-27-18-19-27)43-33(25)30-12-6-7-13-31(30)39/h1-17,22,27H,18-21H2,(H,37,40)(H,38,41)
InChIKey
LNZINXTYRHOGTA-UHFFFAOYSA-N
Compound name
N-cyclopropyl-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

99
Patents

583.193 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.20028 228.2
[M+Na]+ 606.18222 231.6
[M-H]- 582.18572 242.7
[M+NH4]+ 601.22682 228.3
[M+K]+ 622.15616 229.9
[M+H-H2O]+ 566.19026 221.2
[M+HCOO]- 628.19120 241.0
[M+CH3COO]- 642.20685 233.2
[M+Na-2H]- 604.16767 226.7
[M]+ 583.19245 227.9
[M]- 583.19355 227.9
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.