CID 5459370

(s)-tetrahydrofuran-3-yl (2s,3s)-4-((s)-4-((1r,3r)-3-(2-amino-2-oxoethyl)-2,3-dihydro-1h-inden-1-yl)-2-benzyl-3-oxo-2,3-dihydro-1h-pyrrol-2-yl)-3-hydroxy-1-phenylbutan-2-ylcarbamate

Structural Information

Molecular Formula
C37H41N3O6
SMILES
C1COC[C@H]1OC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@]3(C(=O)C(=CN3)[C@@H]4C[C@@H](C5=CC=CC=C45)CC(=O)N)CC6=CC=CC=C6)O
InChI
InChI=1S/C37H41N3O6/c38-34(42)19-26-18-30(29-14-8-7-13-28(26)29)31-22-39-37(35(31)43,20-25-11-5-2-6-12-25)21-33(41)32(17-24-9-3-1-4-10-24)40-36(44)46-27-15-16-45-23-27/h1-14,22,26-27,30,32-33,39,41H,15-21,23H2,(H2,38,42)(H,40,44)/t26-,27+,30-,32+,33+,37+/m1/s1
InChIKey
SYNSHNDQFWMLJW-YZGRCXSVSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3S)-4-[(2S)-4-[(1R,3R)-3-(2-amino-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxo-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

623.29956 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.30684 241.6
[M+Na]+ 646.28878 238.2
[M-H]- 622.29228 253.5
[M+NH4]+ 641.33338 244.4
[M+K]+ 662.26272 235.5
[M+H-H2O]+ 606.29682 233.2
[M+HCOO]- 668.29776 252.1
[M+CH3COO]- 682.31341 244.4
[M+Na-2H]- 644.27423 232.1
[M]+ 623.29901 237.8
[M]- 623.30011 237.8
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.