CID 488099

{(s)-1-[(1s,2r)-1-(4-benzyloxy-benzyl)-3-((r)-1-benzyloxymethyl-2-methyl-propylcarbamoyl)-3,3-difluoro-2-hydroxy-propylcarbamoyl]-2-methyl-propyl}-carbamic acid benzyl ester

Structural Information

Molecular Formula
C43H51F2N3O7
SMILES
CC(C)[C@H](COCC1=CC=CC=C1)NC(=O)C([C@@H]([C@H](CC2=CC=C(C=C2)OCC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)OCC4=CC=CC=C4)O)(F)F
InChI
InChI=1S/C43H51F2N3O7/c1-29(2)37(28-53-25-32-14-8-5-9-15-32)47-41(51)43(44,45)39(49)36(24-31-20-22-35(23-21-31)54-26-33-16-10-6-11-17-33)46-40(50)38(30(3)4)48-42(52)55-27-34-18-12-7-13-19-34/h5-23,29-30,36-39,49H,24-28H2,1-4H3,(H,46,50)(H,47,51)(H,48,52)/t36-,37-,38-,39+/m0/s1
InChIKey
BBDCUBZBXMHMPT-BTSKBWHGSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R)-4,4-difluoro-3-hydroxy-5-[[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

759.3695 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.37678 275.9
[M+Na]+ 782.35872 266.5
[M-H]- 758.36222 279.9
[M+NH4]+ 777.40332 266.9
[M+K]+ 798.33266 266.9
[M+H-H2O]+ 742.36676 261.0
[M+HCOO]- 804.36770 283.2
[M+CH3COO]- 818.38335 293.4
[M+Na-2H]- 780.34417 267.5
[M]+ 759.36895 275.0
[M]- 759.37005 275.0
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.