CID 10483158

N-[(4-chlorophenyl)methyl]-7-[2-(2-hydroxyethoxy)ethyl]-2-[[[(2r)-2-hydroxy-2-pyrazin-2-yl-ethyl]-methyl-amino]methyl]-4-oxo-thieno[2,3-b]pyridine-5-carboxamide

Structural Information

Molecular Formula
C27H30ClN5O5S
SMILES
CN(CC1=CC2=C(S1)N(C=C(C2=O)C(=O)NCC3=CC=C(C=C3)Cl)CCOCCO)C[C@H](C4=NC=CN=C4)O
InChI
InChI=1S/C27H30ClN5O5S/c1-32(17-24(35)23-14-29-6-7-30-23)15-20-12-21-25(36)22(16-33(27(21)39-20)8-10-38-11-9-34)26(37)31-13-18-2-4-19(28)5-3-18/h2-7,12,14,16,24,34-35H,8-11,13,15,17H2,1H3,(H,31,37)/t24-/m1/s1
InChIKey
NAHMNCFVCVYWGQ-XMMPIXPASA-N
Compound name
N-[(4-chlorophenyl)methyl]-7-[2-(2-hydroxyethoxy)ethyl]-2-[[[(2R)-2-hydroxy-2-pyrazin-2-ylethyl]-methylamino]methyl]-4-oxothieno[2,3-b]pyridine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

571.1656 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.17288 228.7
[M+Na]+ 594.15482 233.9
[M-H]- 570.15832 234.6
[M+NH4]+ 589.19942 231.1
[M+K]+ 610.12876 227.8
[M+H-H2O]+ 554.16286 218.6
[M+HCOO]- 616.16380 237.3
[M+CH3COO]- 630.17945 252.9
[M+Na-2H]- 592.14027 227.8
[M]+ 571.16505 239.2
[M]- 571.16615 239.2
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