CID 16729643

Chembl391831

Structural Information

Molecular Formula
C27H28ClN3O4S
SMILES
CN1C=C(C(=O)C2=C1SC(=C2)CN(CCO)CC(C3=CC=CC=C3)O)C(=O)NCC4=CC=C(C=C4)Cl
InChI
InChI=1S/C27H28ClN3O4S/c1-30-16-23(26(35)29-14-18-7-9-20(28)10-8-18)25(34)22-13-21(36-27(22)30)15-31(11-12-32)17-24(33)19-5-3-2-4-6-19/h2-10,13,16,24,32-33H,11-12,14-15,17H2,1H3,(H,29,35)
InChIKey
RHRRPHKHOWQFCO-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-2-[[2-hydroxyethyl-(2-hydroxy-2-phenylethyl)amino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

525.1489 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.15618 223.0
[M+Na]+ 548.13812 229.0
[M-H]- 524.14162 231.4
[M+NH4]+ 543.18272 230.2
[M+K]+ 564.11206 222.3
[M+H-H2O]+ 508.14616 214.4
[M+HCOO]- 570.14710 234.0
[M+CH3COO]- 584.16275 245.7
[M+Na-2H]- 546.12357 221.0
[M]+ 525.14835 231.6
[M]- 525.14945 231.6
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.