CID 469703

N-(2(r)-hydroxy-1(s)-indanyl)-5(s)-[(tert-butyloxycarbonyl)amino]-4(s)-hydroxy-6-phenyl-2(r)-[[4-(diibenzylphosphono)methoxyphenyl]methyl]hexanamide

Structural Information

Molecular Formula
C48H55N2O9P
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)OCP(=O)(OCC3=CC=CC=C3)OCC4=CC=CC=C4)C(=O)N[C@@H]5[C@@H](CC6=CC=CC=C56)O)O
InChI
InChI=1S/C48H55N2O9P/c1-48(2,3)59-47(54)49-42(28-34-15-7-4-8-16-34)43(51)30-39(46(53)50-45-41-22-14-13-21-38(41)29-44(45)52)27-35-23-25-40(26-24-35)56-33-60(55,57-31-36-17-9-5-10-18-36)58-32-37-19-11-6-12-20-37/h4-26,39,42-45,51-52H,27-33H2,1-3H3,(H,49,54)(H,50,53)/t39-,42+,43+,44-,45+/m1/s1
InChIKey
CBTNBUXXSVIHBM-QJYRLHKRSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

834.3645 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.37178 282.8
[M+Na]+ 857.35372 272.0
[M-H]- 833.35722 290.9
[M+NH4]+ 852.39832 273.0
[M+K]+ 873.32766 274.1
[M+H-H2O]+ 817.36176 267.3
[M+HCOO]- 879.36270 294.1
[M+CH3COO]- 893.37835 299.3
[M+Na-2H]- 855.33917 276.8
[M]+ 834.36395 283.7
[M]- 834.36505 283.7
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.