CID 476008

Chembl354231

Structural Information

Molecular Formula
C35H35N3O3S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CSC2=CC3=CC=CC=C3C=C2)NC(=O)C4=C5C=CC=NC5=CC=C4)O
InChI
InChI=1S/C35H35N3O3S/c1-35(2,3)38-34(41)27-13-7-6-12-25(27)21-32(39)31(22-42-26-18-17-23-10-4-5-11-24(23)20-26)37-33(40)29-14-8-16-30-28(29)15-9-19-36-30/h4-20,31-32,39H,21-22H2,1-3H3,(H,37,40)(H,38,41)/t31-,32+/m0/s1
InChIKey
PWUBUZXXOHMQNZ-AJQTZOPKSA-N
Compound name
N-[(2R,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-naphthalen-2-ylsulfanylbutan-2-yl]quinoline-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

577.2399 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.24718 237.1
[M+Na]+ 600.22912 238.2
[M-H]- 576.23262 243.5
[M+NH4]+ 595.27372 239.0
[M+K]+ 616.20306 231.7
[M+H-H2O]+ 560.23716 225.7
[M+HCOO]- 622.23810 245.5
[M+CH3COO]- 636.25375 240.6
[M+Na-2H]- 598.21457 239.7
[M]+ 577.23935 239.5
[M]- 577.24045 239.5
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