CID 470212

{1-benzyl-3-[2-benzyl-3-oxo-4-(1-oxo-1,2,3,4-tetrahydro- isoquinolin-4-yl)-2,3-dihydro-1h-pyrrol-2-yl]-2- hydroxy-propyl}-carbamic acid tetrahydro-furan-3-yl ester

Structural Information

Molecular Formula
C35H37N3O6
SMILES
C1COC[C@H]1OC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@]3(C(=O)C(=CN3)[C@@H]4CNC(=O)C5=CC=CC=C45)CC6=CC=CC=C6)O
InChI
InChI=1S/C35H37N3O6/c39-31(30(17-23-9-3-1-4-10-23)38-34(42)44-25-15-16-43-22-25)19-35(18-24-11-5-2-6-12-24)32(40)29(21-37-35)28-20-36-33(41)27-14-8-7-13-26(27)28/h1-14,21,25,28,30-31,37,39H,15-20,22H2,(H,36,41)(H,38,42)/t25-,28+,30-,31-,35-/m0/s1
InChIKey
BFWPVLSACSESSM-VHGZSVTHSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3S)-4-[(2S)-2-benzyl-3-oxo-4-[(4R)-1-oxo-3,4-dihydro-2H-isoquinolin-4-yl]-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

595.26825 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.27553 235.5
[M+Na]+ 618.25747 233.2
[M-H]- 594.26097 244.5
[M+NH4]+ 613.30207 235.9
[M+K]+ 634.23141 228.8
[M+H-H2O]+ 578.26551 224.4
[M+HCOO]- 640.26645 242.0
[M+CH3COO]- 654.28210 237.7
[M+Na-2H]- 616.24292 228.6
[M]+ 595.26770 229.2
[M]- 595.26880 229.2
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.