CID 489363

Benzyl n-[(1s)-1-[[(1s)-1-[(4-benzyloxyphenyl)methyl]-4-(3,4-dihydro-1h-isoquinolin-2-yl)-3,3-difluoro-2,4-dioxo-butyl]carbamoyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C40H41F2N3O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)C(C(=O)N3CCC4=CC=CC=C4C3)(F)F)NC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C40H41F2N3O6/c1-27(2)35(44-39(49)51-26-30-13-7-4-8-14-30)37(47)43-34(23-28-17-19-33(20-18-28)50-25-29-11-5-3-6-12-29)36(46)40(41,42)38(48)45-22-21-31-15-9-10-16-32(31)24-45/h3-20,27,34-35H,21-26H2,1-2H3,(H,43,47)(H,44,49)/t34-,35-/m0/s1
InChIKey
LYZMGGCIRDNOAD-PXLJZGITSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4,4-difluoro-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

1
References

0
Patents

697.2963 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.30358 259.7
[M+Na]+ 720.28552 253.8
[M-H]- 696.28902 264.9
[M+NH4]+ 715.33012 253.6
[M+K]+ 736.25946 251.4
[M+H-H2O]+ 680.29356 244.2
[M+HCOO]- 742.29450 265.5
[M+CH3COO]- 756.31015 281.0
[M+Na-2H]- 718.27097 254.9
[M]+ 697.29575 256.0
[M]- 697.29685 256.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.