CID 488108

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

Structural Information

Molecular Formula
C41H53F2N3O9
SMILES
CC(C)[C@H](COCCOCCOC)NC(=O)C(C(=O)[C@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)(F)F
InChI
InChI=1S/C41H53F2N3O9/c1-28(2)35(27-53-23-22-52-21-20-51-5)45-39(49)41(42,43)37(47)34(24-30-16-18-33(19-17-30)54-25-31-12-8-6-9-13-31)44-38(48)36(29(3)4)46-40(50)55-26-32-14-10-7-11-15-32/h6-19,28-29,34-36H,20-27H2,1-5H3,(H,44,48)(H,45,49)(H,46,50)/t34-,35-,36-/m0/s1
InChIKey
VEOPHGCKFVDRAN-KVBYWJEESA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-4,4-difluoro-5-[[(2R)-1-[2-(2-methoxyethoxy)ethoxy]-3-methylbutan-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

769.375 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.38228 280.8
[M+Na]+ 792.36422 259.0
[M-H]- 768.36772 252.6
[M+NH4]+ 787.40882 259.2
[M+K]+ 808.33816 274.1
[M+H-H2O]+ 752.37226 266.2
[M+HCOO]- 814.37320 243.2
[M+CH3COO]- 828.38885 297.0
[M+Na-2H]- 790.34967 271.5
[M]+ 769.37445 238.4
[M]- 769.37555 238.4
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.