CID 481952

[r-(r*,s*)]-[iminobis[2-hydroxy-1-(phenylmethyl)-3,1-propanediyl)]biscarbamic acid, 1,1-dimethylethyl-1-(3-pyridinyl)ethyl ester

Structural Information

Molecular Formula
C33H44N4O6
SMILES
CC(C1=CN=CC=C1)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CNC[C@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C33H44N4O6/c1-23(26-16-11-17-34-20-26)42-31(40)36-27(18-24-12-7-5-8-13-24)29(38)21-35-22-30(39)28(19-25-14-9-6-10-15-25)37-32(41)43-33(2,3)4/h5-17,20,23,27-30,35,38-39H,18-19,21-22H2,1-4H3,(H,36,40)(H,37,41)/t23?,27-,28-,29+,30+/m0/s1
InChIKey
OSVUNQYEGPCQKH-MVLLHLKRSA-N
Compound name
1-pyridin-3-ylethyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

592.3261 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.33338 240.2
[M+Na]+ 615.31532 233.7
[M-H]- 591.31882 243.1
[M+NH4]+ 610.35992 237.4
[M+K]+ 631.28926 233.3
[M+H-H2O]+ 575.32336 228.5
[M+HCOO]- 637.32430 251.2
[M+CH3COO]- 651.33995 261.4
[M+Na-2H]- 613.30077 237.1
[M]+ 592.32555 239.7
[M]- 592.32665 239.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.