CID 481868

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

Structural Information

Molecular Formula
C31H48N4O5
SMILES
CC(C)(C)NC(=O)N(C)[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C31H48N4O5/c1-30(2,3)34-28(38)35(7)25(19-23-16-12-9-13-17-23)27(37)21-32-20-26(36)24(18-22-14-10-8-11-15-22)33-29(39)40-31(4,5)6/h8-17,24-27,32,36-37H,18-21H2,1-7H3,(H,33,39)(H,34,38)/t24-,25-,26+,27+/m0/s1
InChIKey
RHWSWBGKTUSOMF-GWMMUDDPSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[tert-butylcarbamoyl(methyl)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

556.3625 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.36978 236.9
[M+Na]+ 579.35172 231.0
[M-H]- 555.35522 239.4
[M+NH4]+ 574.39632 238.3
[M+K]+ 595.32566 232.1
[M+H-H2O]+ 539.35976 227.2
[M+HCOO]- 601.36070 249.5
[M+CH3COO]- 615.37635 262.1
[M+Na-2H]- 577.33717 233.2
[M]+ 556.36195 237.0
[M]- 556.36305 237.0
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.