CID 503730

(2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-5-[(4-hydroxy-2,6-dimethyl-phenyl)methylamino]-5-oxo-pentyl]-n-tert-butyl-4-(3-pyridylmethyl)piperazine-2-carboxamide

Structural Information

Molecular Formula
C36H49N5O4
SMILES
CC1=CC(=CC(=C1CNC(=O)[C@H](CC2=CC=CC=C2)C[C@@H](CN3CCN(C[C@H]3C(=O)NC(C)(C)C)CC4=CN=CC=C4)O)C)O
InChI
InChI=1S/C36H49N5O4/c1-25-16-30(42)17-26(2)32(25)21-38-34(44)29(18-27-10-7-6-8-11-27)19-31(43)23-41-15-14-40(22-28-12-9-13-37-20-28)24-33(41)35(45)39-36(3,4)5/h6-13,16-17,20,29,31,33,42-43H,14-15,18-19,21-24H2,1-5H3,(H,38,44)(H,39,45)/t29-,31+,33+/m1/s1
InChIKey
LLWFRFWFTATFAR-QBACOJCQSA-N
Compound name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[(4-hydroxy-2,6-dimethylphenyl)methylamino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

615.3785 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.38578 251.7
[M+Na]+ 638.36772 248.5
[M-H]- 614.37122 255.5
[M+NH4]+ 633.41232 246.3
[M+K]+ 654.34166 243.2
[M+H-H2O]+ 598.37576 238.3
[M+HCOO]- 660.37670 257.2
[M+CH3COO]- 674.39235 268.3
[M+Na-2H]- 636.35317 246.0
[M]+ 615.37795 248.2
[M]- 615.37905 248.2
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.