CID 5479522

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

Structural Information

Molecular Formula
C32H46N4O4
SMILES
CCN1CCN([C@@H](C1)C(=O)NC(C)(C)C)C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C32H46N4O4/c1-5-35-15-16-36(27(21-35)31(40)34-32(2,3)4)20-25(37)18-24(17-22-11-7-6-8-12-22)30(39)33-29-26-14-10-9-13-23(26)19-28(29)38/h6-14,24-25,27-29,37-38H,5,15-21H2,1-4H3,(H,33,39)(H,34,40)/t24-,25+,27+,28-,29+/m1/s1
InChIKey
OSKPZNREYUWPKK-ZEWLDFFUSA-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-ethylpiperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

550.3519 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.35918 235.1
[M+Na]+ 573.34112 231.8
[M-H]- 549.34462 238.0
[M+NH4]+ 568.38572 236.9
[M+K]+ 589.31506 227.6
[M+H-H2O]+ 533.34916 225.0
[M+HCOO]- 595.35010 241.2
[M+CH3COO]- 609.36575 255.0
[M+Na-2H]- 571.32657 228.7
[M]+ 550.35135 230.4
[M]- 550.35245 230.4
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.