CID 5481099

N-(2(r)-hydroxy-1(s)-indanyl)-5(s)-[(tert-butyloxycarbonyl)amino]-4(s)-hydroxy-6-phenyl-2(r)-[[4-[(1h-tetrazol)-5-yl-methoxy]phenyl]methyl]hexanamide

Structural Information

Molecular Formula
C35H42N6O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)OCC3=NNN=N3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C35H42N6O6/c1-35(2,3)47-34(45)36-28(18-22-9-5-4-6-10-22)29(42)20-25(33(44)37-32-27-12-8-7-11-24(27)19-30(32)43)17-23-13-15-26(16-14-23)46-21-31-38-40-41-39-31/h4-16,25,28-30,32,42-43H,17-21H2,1-3H3,(H,36,45)(H,37,44)(H,38,39,40,41)/t25-,28+,29+,30-,32+/m1/s1
InChIKey
YVDNYMCGOGXPPF-KNGUAOONSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[[4-(2H-tetrazol-5-ylmethoxy)phenyl]methyl]hexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

642.3166 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.32388 240.8
[M+Na]+ 665.30582 236.7
[M-H]- 641.30932 245.5
[M+NH4]+ 660.35042 236.5
[M+K]+ 681.27976 234.2
[M+H-H2O]+ 625.31386 229.9
[M+HCOO]- 687.31480 247.8
[M+CH3COO]- 701.33045 264.1
[M+Na-2H]- 663.29127 237.3
[M]+ 642.31605 240.5
[M]- 642.31715 240.5
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.