CID 481946

(2-fluoro-1,1-dimethyl-ethyl) n-[(1s,2r)-1-benzyl-3-[[(2r,3s)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C30H44FN3O6
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)OC(C)(C)CF)O)O
InChI
InChI=1S/C30H44FN3O6/c1-29(2,3)39-27(37)33-23(16-21-12-8-6-9-13-21)25(35)18-32-19-26(36)24(17-22-14-10-7-11-15-22)34-28(38)40-30(4,5)20-31/h6-15,23-26,32,35-36H,16-20H2,1-5H3,(H,33,37)(H,34,38)/t23-,24-,25+,26+/m0/s1
InChIKey
FUYWHHPLYJRCRJ-QEGGNFSNSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[(1-fluoro-2-methylpropan-2-yl)oxycarbonylamino]-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

561.3214 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.32868 235.0
[M+Na]+ 584.31062 229.9
[M-H]- 560.31412 234.8
[M+NH4]+ 579.35522 235.6
[M+K]+ 600.28456 229.7
[M+H-H2O]+ 544.31866 224.6
[M+HCOO]- 606.31960 245.5
[M+CH3COO]- 620.33525 256.2
[M+Na-2H]- 582.29607 231.5
[M]+ 561.32085 234.6
[M]- 561.32195 234.6
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.