CID 481959

[1s-[1r*,2s*(2s*,3r*)]]-[3-[[3-[[(3,3-dimethyl-5-oxo-2-pyrrolidinyl)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl] carbamic acid, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C32H46N4O6
SMILES
CC1(CC(=O)NC1C(=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)C
InChI
InChI=1S/C32H46N4O6/c1-31(2,3)42-30(41)35-24(17-22-14-10-7-11-15-22)26(38)20-33-19-25(37)23(16-21-12-8-6-9-13-21)34-29(40)28-32(4,5)18-27(39)36-28/h6-15,23-26,28,33,37-38H,16-20H2,1-5H3,(H,34,40)(H,35,41)(H,36,39)/t23-,24-,25+,26+,28?/m0/s1
InChIKey
XUJWXYLKAWQTME-ISPJLFGZSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[(3,3-dimethyl-5-oxopyrrolidine-2-carbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.34174 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.34902 238.4
[M+Na]+ 605.33096 233.2
[M-H]- 581.33446 240.7
[M+NH4]+ 600.37556 239.8
[M+K]+ 621.30490 232.1
[M+H-H2O]+ 565.33900 229.9
[M+HCOO]- 627.33994 247.5
[M+CH3COO]- 641.35559 258.7
[M+Na-2H]- 603.31641 232.7
[M]+ 582.34119 235.3
[M]- 582.34229 235.3
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.