CID 5494864

Spirocyclic pyrrolidone 26

Structural Information

Molecular Formula
C36H42N2O5
SMILES
C1COCCC12C[C@@H](N(C2=O)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=CC=C6
InChI
InChI=1S/C36H42N2O5/c39-30(24-38-29(20-26-11-5-2-6-12-26)23-36(35(38)42)15-17-43-18-16-36)21-28(19-25-9-3-1-4-10-25)34(41)37-33-31-14-8-7-13-27(31)22-32(33)40/h1-14,28-30,32-33,39-40H,15-24H2,(H,37,41)/t28-,29+,30+,32-,33+/m1/s1
InChIKey
SFZSFNOTTPWXJH-QAXKFHDJSA-N
Compound name
(2R,4S)-2-benzyl-5-[(3S)-3-benzyl-1-oxo-8-oxa-2-azaspiro[4.5]decan-2-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

582.3094 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.31668 239.0
[M+Na]+ 605.29862 236.6
[M-H]- 581.30212 248.9
[M+NH4]+ 600.34322 242.6
[M+K]+ 621.27256 232.0
[M+H-H2O]+ 565.30666 228.5
[M+HCOO]- 627.30760 246.0
[M+CH3COO]- 641.32325 241.6
[M+Na-2H]- 603.28407 230.7
[M]+ 582.30885 232.7
[M]- 582.30995 232.7
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.