CID 16075415

Chembl3037829

Structural Information

Molecular Formula
C40H44N2O4
SMILES
C[C@@]1(C[C@@H](N(C1=O)C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CC=CC=C5)CC6=CC=CC=C6
InChI
InChI=1S/C40H44N2O4/c1-40(25-30-17-9-4-10-18-30)26-33(22-29-15-7-3-8-16-29)42(39(40)46)27-34(43)23-32(21-28-13-5-2-6-14-28)38(45)41-37-35-20-12-11-19-31(35)24-36(37)44/h2-20,32-34,36-37,43-44H,21-27H2,1H3,(H,41,45)/t32-,33+,34+,36-,37+,40+/m1/s1
InChIKey
BPQIXTZXYOWCAK-NXOJNCAQSA-N
Compound name
(2R,4S)-2-benzyl-5-[(3S,5S)-3,5-dibenzyl-3-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

616.3301 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.33738 250.4
[M+Na]+ 639.31932 249.0
[M-H]- 615.32282 261.3
[M+NH4]+ 634.36392 253.7
[M+K]+ 655.29326 242.1
[M+H-H2O]+ 599.32736 238.7
[M+HCOO]- 661.32830 260.9
[M+CH3COO]- 675.34395 253.0
[M+Na-2H]- 637.30477 241.2
[M]+ 616.32955 247.0
[M]- 616.33065 247.0
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.