CID 5276324

Schembl6746138

Structural Information

Molecular Formula
C28H28ClN3O3S
SMILES
CN1C=C(C(=O)C2=C1SC(=C2)CN3CCC[C@@H]3[C@H](C4=CC=CC=C4)O)C(=O)NCC5=CC=C(C=C5)Cl
InChI
InChI=1S/C28H28ClN3O3S/c1-31-17-23(27(35)30-15-18-9-11-20(29)12-10-18)26(34)22-14-21(36-28(22)31)16-32-13-5-8-24(32)25(33)19-6-3-2-4-7-19/h2-4,6-7,9-12,14,17,24-25,33H,5,8,13,15-16H2,1H3,(H,30,35)/t24-,25+/m1/s1
InChIKey
SCVNHCGFXFOVIX-RPBOFIJWSA-N
Compound name
N-[(4-chlorophenyl)methyl]-2-[[(2R)-2-[(S)-hydroxy(phenyl)methyl]pyrrolidin-1-yl]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

521.154 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.16128 224.6
[M+Na]+ 544.14322 232.0
[M-H]- 520.14672 235.4
[M+NH4]+ 539.18782 232.9
[M+K]+ 560.11716 224.2
[M+H-H2O]+ 504.15126 216.2
[M+HCOO]- 566.15220 233.3
[M+CH3COO]- 580.16785 231.9
[M+Na-2H]- 542.12867 218.5
[M]+ 521.15345 230.1
[M]- 521.15455 230.1
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.