CID 456030

(2s,4s)-1-[(2s,4r)-4-benzyl-2-hydroxy-5-[[(1s,2r)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-n-tert-butyl-4-(2-naphthyloxy)pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C40H47N3O5
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H](CN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)OC5=CC6=CC=CC=C6C=C5
InChI
InChI=1S/C40H47N3O5/c1-40(2,3)42-39(47)35-23-33(48-32-18-17-27-13-7-8-14-28(27)21-32)25-43(35)24-31(44)20-30(19-26-11-5-4-6-12-26)38(46)41-37-34-16-10-9-15-29(34)22-36(37)45/h4-18,21,30-31,33,35-37,44-45H,19-20,22-25H2,1-3H3,(H,41,46)(H,42,47)/t30-,31+,33+,35+,36-,37+/m1/s1
InChIKey
KKFXZNIYCULVFE-WYEKHUOMSA-N
Compound name
(2S,4S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-naphthalen-2-yloxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

649.35156 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.35884 251.6
[M+Na]+ 672.34078 247.5
[M-H]- 648.34428 260.1
[M+NH4]+ 667.38538 252.5
[M+K]+ 688.31472 243.6
[M+H-H2O]+ 632.34882 241.9
[M+HCOO]- 694.34976 259.1
[M+CH3COO]- 708.36541 271.4
[M+Na-2H]- 670.32623 244.7
[M]+ 649.35101 249.1
[M]- 649.35211 249.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.