CID 488102

Benzyl n-[(1s)-1-[[(1s)-4-[[(1r)-1-(benzyloxymethyl)-3-methyl-butyl]amino]-1-[(4-benzyloxyphenyl)methyl]-3,3-difluoro-2,4-dioxo-butyl]carbamoyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C44H51F2N3O7
SMILES
CC(C)C[C@H](COCC1=CC=CC=C1)NC(=O)C(C(=O)[C@H](CC2=CC=C(C=C2)OCC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)OCC4=CC=CC=C4)(F)F
InChI
InChI=1S/C44H51F2N3O7/c1-30(2)24-36(29-54-26-33-14-8-5-9-15-33)47-42(52)44(45,46)40(50)38(25-32-20-22-37(23-21-32)55-27-34-16-10-6-11-17-34)48-41(51)39(31(3)4)49-43(53)56-28-35-18-12-7-13-19-35/h5-23,30-31,36,38-39H,24-29H2,1-4H3,(H,47,52)(H,48,51)(H,49,53)/t36-,38+,39+/m1/s1
InChIKey
KFUDVDYAUFCMJF-SHMWHNMASA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-4,4-difluoro-5-[[(2R)-4-methyl-1-phenylmethoxypentan-2-yl]amino]-3,5-dioxo-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

771.3695 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.37678 280.6
[M+Na]+ 794.35872 271.5
[M-H]- 770.36222 285.7
[M+NH4]+ 789.40332 271.7
[M+K]+ 810.33266 271.6
[M+H-H2O]+ 754.36676 265.2
[M+HCOO]- 816.36770 289.2
[M+CH3COO]- 830.38335 297.2
[M+Na-2H]- 792.34417 272.0
[M]+ 771.36895 281.0
[M]- 771.37005 281.0
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.