CID 515891

Chembl76352

Structural Information

Molecular Formula
C40H53N5O6S
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H]([C@H]4CCS(=O)(=O)C4)NC(=O)C5=NC6=CC=CC=C6C=C5)O
InChI
InChI=1S/C40H53N5O6S/c1-40(2,3)44-38(48)34-22-28-14-7-8-15-29(28)23-45(34)24-35(46)33(21-26-11-5-4-6-12-26)42-39(49)36(30-19-20-52(50,51)25-30)43-37(47)32-18-17-27-13-9-10-16-31(27)41-32/h4-6,9-13,16-18,28-30,33-36,46H,7-8,14-15,19-25H2,1-3H3,(H,42,49)(H,43,47)(H,44,48)/t28-,29+,30-,33-,34-,35+,36-/m0/s1
InChIKey
WGUDWHYBVHSPSU-UEMRSFKDSA-N
Compound name
N-[(1S)-2-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1-[(3R)-1,1-dioxothiolan-3-yl]-2-oxoethyl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

731.37164 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.37892 254.0
[M+Na]+ 754.36086 246.0
[M-H]- 730.36436 258.7
[M+NH4]+ 749.40546 250.3
[M+K]+ 770.33480 244.6
[M+H-H2O]+ 714.36890 244.8
[M+HCOO]- 776.36984 250.9
[M+CH3COO]- 790.38549 286.3
[M+Na-2H]- 752.34631 251.4
[M]+ 731.37109 248.3
[M]- 731.37219 248.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.