CID 49866494

(3s)-tetrahydro-3-furanyl {(2s,3s)-4-[(2s,4r)-4-{(1s,2r)-2-[(s)-amino(hydroxy)methoxy]-2,3-dihydro-1h-inden-1-yl}-2-benzyl-3-oxo-2-pyrrolidinyl]-3-hydroxy-1-phenyl-2-butanyl}carbamate

Structural Information

Molecular Formula
C36H43N3O7
SMILES
C1COC[C@H]1OC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@]3(C(=O)[C@@H](CN3)[C@@H]4[C@@H](CC5=CC=CC=C45)O[C@@H](N)O)CC6=CC=CC=C6)O
InChI
InChI=1S/C36H43N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,26,28-32,34,38,40,42H,15-22,37H2,(H,39,43)/t26-,28-,29-,30-,31+,32+,34-,36-/m0/s1
InChIKey
BYWKHOXUUACYRY-RJAVELRTSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3S)-4-[(2S,4R)-4-[(1S,2R)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxopyrrolidin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

629.3101 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.31738 237.7
[M+Na]+ 652.29932 232.8
[M-H]- 628.30282 248.1
[M+NH4]+ 647.34392 239.6
[M+K]+ 668.27326 231.5
[M+H-H2O]+ 612.30736 229.9
[M+HCOO]- 674.30830 245.7
[M+CH3COO]- 688.32395 239.8
[M+Na-2H]- 650.28477 228.5
[M]+ 629.30955 232.8
[M]- 629.31065 232.8
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.