CID 5743204

Bdbm9191

Structural Information

Molecular Formula
C41H46N2O6
SMILES
C1[C@@H](C(=O)N([C@H]1CC2=CC=C(C=C2)OCCO)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/C41H46N2O6/c44-19-20-49-36-17-15-30(16-18-36)23-34-24-33(22-29-11-5-2-6-12-29)41(48)43(34)27-35(45)25-32(21-28-9-3-1-4-10-28)40(47)42-39-37-14-8-7-13-31(37)26-38(39)46/h1-18,32-35,38-39,44-46H,19-27H2,(H,42,47)/t32-,33+,34+,35+,38-,39+/m1/s1
InChIKey
WGDGPLAUVPABOV-SELSBJTMSA-N
Compound name
(2R,4S)-2-benzyl-5-[(3S,5R)-3-benzyl-5-[[4-(2-hydroxyethoxy)phenyl]methyl]-2-oxopyrrolidin-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

662.3356 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.34288 255.5
[M+Na]+ 685.32482 251.8
[M-H]- 661.32832 265.0
[M+NH4]+ 680.36942 254.1
[M+K]+ 701.29876 246.3
[M+H-H2O]+ 645.33286 244.1
[M+HCOO]- 707.33380 264.3
[M+CH3COO]- 721.34945 268.5
[M+Na-2H]- 683.31027 244.9
[M]+ 662.33505 253.4
[M]- 662.33615 253.4
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.