CID 482045

[1s-[1r*,2s*(2s*,3r*)]]-[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-1-oxo-2-(2-pyridinyl)propyl]amino]-3-phenylbutyl]amino]-1-(phenylmethyl)propyl]carbamic acid, 1,1-dimethyethyl ester

Structural Information

Molecular Formula
C33H44N4O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C(C)(C3=CC=CC=N3)O)O)O
InChI
InChI=1S/C33H44N4O6/c1-32(2,3)43-31(41)37-26(20-24-15-9-6-10-16-24)28(39)22-34-21-27(38)25(19-23-13-7-5-8-14-23)36-30(40)33(4,42)29-17-11-12-18-35-29/h5-18,25-28,34,38-39,42H,19-22H2,1-4H3,(H,36,40)(H,37,41)/t25-,26-,27+,28+,33?/m0/s1
InChIKey
MHKKSEUXRRYDGI-QNGTYQQOSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-hydroxy-2-pyridin-2-ylpropanoyl)amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.3261 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.33338 236.8
[M+Na]+ 615.31532 230.4
[M-H]- 591.31882 238.6
[M+NH4]+ 610.35992 233.4
[M+K]+ 631.28926 229.6
[M+H-H2O]+ 575.32336 226.0
[M+HCOO]- 637.32430 245.8
[M+CH3COO]- 651.33995 259.8
[M+Na-2H]- 613.30077 236.1
[M]+ 592.32555 234.7
[M]- 592.32665 234.7
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.