CID 482037

[1s-[1r*,2s*(2s*,3r*)]]-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-(2-ethenylphenyl)butyl]amino]-2-hydroxy-1-(phenylmethyl)propyl] carbamic acid, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C32H47N3O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2C=C)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C32H47N3O6/c1-8-23-16-12-13-17-24(23)19-26(35-30(39)41-32(5,6)7)28(37)21-33-20-27(36)25(18-22-14-10-9-11-15-22)34-29(38)40-31(2,3)4/h8-17,25-28,33,36-37H,1,18-21H2,2-7H3,(H,34,38)(H,35,39)/t25-,26-,27+,28+/m0/s1
InChIKey
YHBXSVPCUPKYHZ-YVHASNINSA-N
Compound name
tert-butyl N-[(2S,3R)-1-(2-ethenylphenyl)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.3465 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.35378 240.4
[M+Na]+ 592.33572 235.6
[M-H]- 568.33922 241.7
[M+NH4]+ 587.38032 241.1
[M+K]+ 608.30966 235.1
[M+H-H2O]+ 552.34376 231.0
[M+HCOO]- 614.34470 251.4
[M+CH3COO]- 628.36035 259.5
[M+Na-2H]- 590.32117 235.9
[M]+ 569.34595 241.4
[M]- 569.34705 241.4
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.