CID 15959375

N-(4-chlorobenzyl)-2-((((2r)-(2-furyl)-2-hydroxyethyl)methyl)amino)methyl)-7-(2-(2-hydroxyethoxy)ethyl-4-oxo-4,7-dihydrothieno[2,3-b]pyridine-5-carboxamide

Structural Information

Molecular Formula
C26H28ClN3O6S
SMILES
CN(CC1=CC2=C(S1)N(C=C(C2=O)C(=O)NCC3=CC=C(C=C3)Cl)COCCO)C[C@H](C4=CC=CO4)O
InChI
InChI=1S/C26H28ClN3O6S/c1-29(15-22(32)23-3-2-9-36-23)13-19-11-20-24(33)21(14-30(26(20)37-19)16-35-10-8-31)25(34)28-12-17-4-6-18(27)7-5-17/h2-7,9,11,14,22,31-32H,8,10,12-13,15-16H2,1H3,(H,28,34)/t22-/m1/s1
InChIKey
BQPBXQBMBVBUDA-JOCHJYFZSA-N
Compound name
N-[(4-chlorophenyl)methyl]-2-[[[(2R)-2-(furan-2-yl)-2-hydroxyethyl]-methylamino]methyl]-7-(2-hydroxyethoxymethyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

545.13873 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.14601 228.1
[M+Na]+ 568.12795 233.9
[M-H]- 544.13145 238.1
[M+NH4]+ 563.17255 235.1
[M+K]+ 584.10189 230.4
[M+H-H2O]+ 528.13599 221.0
[M+HCOO]- 590.13693 240.0
[M+CH3COO]- 604.15258 247.3
[M+Na-2H]- 566.11340 225.0
[M]+ 545.13818 240.6
[M]- 545.13928 240.6
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

patents stripe