CID 15959371

Schembl6363984

Structural Information

Molecular Formula
C30H28ClN3O4S
SMILES
CN1C=C(C(=O)C2=C1SC(=C2)CN(C)CC(C3=CC=C(O3)C4=CC=CC=C4)O)C(=O)NCC5=CC=C(C=C5)Cl
InChI
InChI=1S/C30H28ClN3O4S/c1-33(18-25(35)27-13-12-26(38-27)20-6-4-3-5-7-20)16-22-14-23-28(36)24(17-34(2)30(23)39-22)29(37)32-15-19-8-10-21(31)11-9-19/h3-14,17,25,35H,15-16,18H2,1-2H3,(H,32,37)
InChIKey
NRTMAOLHHSQYOP-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-2-[[[2-hydroxy-2-(5-phenylfuran-2-yl)ethyl]-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

561.1489 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.15618 236.9
[M+Na]+ 584.13812 244.4
[M-H]- 560.14162 251.4
[M+NH4]+ 579.18272 243.9
[M+K]+ 600.11206 239.3
[M+H-H2O]+ 544.14616 228.7
[M+HCOO]- 606.14710 249.7
[M+CH3COO]- 620.16275 244.8
[M+Na-2H]- 582.12357 232.6
[M]+ 561.14835 247.8
[M]- 561.14945 247.8
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

No patent data available for this compound.