CID 16075418

(2r,4s)-2-benzyl-5-[(3r,5r)-5-benzyl-2-oxo-3-(4-pyridylmethyl)pyrrolidin-1-yl]-4-hydroxy-n-[(1s,2r)-2-hydroxyindan-1-yl]pentanamide

Structural Information

Molecular Formula
C38H41N3O4
SMILES
C1[C@H](C(=O)N([C@H]1CC2=CC=CC=C2)C[C@H](C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O)CC6=CC=NC=C6
InChI
InChI=1S/C38H41N3O4/c42-33(25-41-32(21-27-11-5-2-6-12-27)22-31(38(41)45)20-28-15-17-39-18-16-28)23-30(19-26-9-3-1-4-10-26)37(44)40-36-34-14-8-7-13-29(34)24-35(36)43/h1-18,30-33,35-36,42-43H,19-25H2,(H,40,44)/t30-,31-,32+,33+,35-,36+/m1/s1
InChIKey
MSHVMXAQTFDPOX-YCRFLMHJSA-N
Compound name
(2R,4S)-2-benzyl-5-[(3R,5R)-5-benzyl-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

603.3097 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.31698 243.0
[M+Na]+ 626.29892 241.1
[M-H]- 602.30242 252.9
[M+NH4]+ 621.34352 243.4
[M+K]+ 642.27286 234.2
[M+H-H2O]+ 586.30696 230.8
[M+HCOO]- 648.30790 252.9
[M+CH3COO]- 662.32355 245.4
[M+Na-2H]- 624.28437 234.0
[M]+ 603.30915 239.2
[M]- 603.31025 239.2
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.