CID 5743211

Bdbm9198

Structural Information

Molecular Formula
C41H45N3O6
SMILES
C1[C@@H](C(=O)N([C@H]1CC2=CC=CC=C2)C[C@H](C[C@@H](CC3=CC=C(C=C3)OCC(=O)N)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O)CC6=CC=CC=C6
InChI
InChI=1S/C41H45N3O6/c42-38(47)26-50-35-17-15-29(16-18-35)19-31(40(48)43-39-36-14-8-7-13-30(36)24-37(39)46)23-34(45)25-44-33(21-28-11-5-2-6-12-28)22-32(41(44)49)20-27-9-3-1-4-10-27/h1-18,31-34,37,39,45-46H,19-26H2,(H2,42,47)(H,43,48)/t31-,32+,33+,34+,37-,39+/m1/s1
InChIKey
POMSJFYOYXHCEK-FPRBNXJLSA-N
Compound name
(2R,4S)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-5-[(3S,5R)-3,5-dibenzyl-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

675.3308 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.33808 256.0
[M+Na]+ 698.32002 251.6
[M-H]- 674.32352 266.4
[M+NH4]+ 693.36462 254.0
[M+K]+ 714.29396 247.3
[M+H-H2O]+ 658.32806 244.7
[M+HCOO]- 720.32900 265.9
[M+CH3COO]- 734.34465 275.9
[M+Na-2H]- 696.30547 245.3
[M]+ 675.33025 253.1
[M]- 675.33135 253.1
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.