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

3
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

patents stripe