CID 5480555

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

Structural Information

Molecular Formula
C39H52N4O5
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CCOCC5=CC=CC=C5
InChI
InChI=1S/C39H52N4O5/c1-39(2,3)41-38(47)34-26-42(20-21-48-27-29-14-8-5-9-15-29)18-19-43(34)25-32(44)23-31(22-28-12-6-4-7-13-28)37(46)40-36-33-17-11-10-16-30(33)24-35(36)45/h4-17,31-32,34-36,44-45H,18-27H2,1-3H3,(H,40,46)(H,41,47)/t31-,32+,34+,35-,36+/m1/s1
InChIKey
RREBGKCKEYMFSB-HIJTXUEJSA-N
Compound name
(2S)-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-(2-phenylmethoxyethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

656.3938 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.40108 255.2
[M+Na]+ 679.38302 249.0
[M-H]- 655.38652 260.2
[M+NH4]+ 674.42762 251.5
[M+K]+ 695.35696 244.9
[M+H-H2O]+ 639.39106 243.0
[M+HCOO]- 701.39200 260.1
[M+CH3COO]- 715.40765 272.8
[M+Na-2H]- 677.36847 248.7
[M]+ 656.39325 251.3
[M]- 656.39435 251.3
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.