CID 5481096

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

Structural Information

Molecular Formula
C40H55N2O9P
SMILES
CC(C)OP(=O)(COC1=CC=C(C=C1)C[C@H](C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)OC(C)C
InChI
InChI=1S/C40H55N2O9P/c1-26(2)50-52(47,51-27(3)4)25-48-32-19-17-29(18-20-32)21-31(38(45)42-37-33-16-12-11-15-30(33)23-36(37)44)24-35(43)34(22-28-13-9-8-10-14-28)41-39(46)49-40(5,6)7/h8-20,26-27,31,34-37,43-44H,21-25H2,1-7H3,(H,41,46)(H,42,45)/t31-,34+,35+,36-,37+/m1/s1
InChIKey
RAIAGFZPELHJIB-SZNOJMITSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-[[4-[di(propan-2-yloxy)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

738.3645 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.37178 272.5
[M+Na]+ 761.35372 264.0
[M-H]- 737.35722 276.0
[M+NH4]+ 756.39832 268.5
[M+K]+ 777.32766 267.3
[M+H-H2O]+ 721.36176 261.0
[M+HCOO]- 783.36270 283.6
[M+CH3COO]- 797.37835 287.9
[M+Na-2H]- 759.33917 263.6
[M]+ 738.36395 276.9
[M]- 738.36505 276.9
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.