CID 481957

[1r*,2s*(2s*,3r*)]-n-[3-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino-2-hydroxy-1-(phenylmethyl)propyl]-n,n-[(phenylmethoxy)carbonyl]-l-homoserinamide

Structural Information

Molecular Formula
C37H52N4O7
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@H](CCO)NCOCC3=CC=CC=C3)O)O
InChI
InChI=1S/C37H52N4O7/c1-37(2,3)48-36(46)41-32(22-28-15-9-5-10-16-28)34(44)24-38-23-33(43)31(21-27-13-7-4-8-14-27)40-35(45)30(19-20-42)39-26-47-25-29-17-11-6-12-18-29/h4-18,30-34,38-39,42-44H,19-26H2,1-3H3,(H,40,45)(H,41,46)/t30-,31-,32-,33+,34+/m0/s1
InChIKey
LXNPCZDCVBEIHO-KSVMHDQPSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-4-hydroxy-2-(phenylmethoxymethylamino)butanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.3836 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.39088 254.8
[M+Na]+ 687.37282 244.8
[M-H]- 663.37632 256.4
[M+NH4]+ 682.41742 249.1
[M+K]+ 703.34676 245.2
[M+H-H2O]+ 647.38086 242.9
[M+HCOO]- 709.38180 265.4
[M+CH3COO]- 723.39745 276.1
[M+Na-2H]- 685.35827 250.4
[M]+ 664.38305 254.0
[M]- 664.38415 254.0
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.