CID 489362

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

Structural Information

Molecular Formula
C33H35F2N3O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C(C(=O)N2CCC3=CC=CC=C3C2)(F)F)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C33H35F2N3O5/c1-22(2)28(37-32(42)43-21-24-13-7-4-8-14-24)30(40)36-27(19-23-11-5-3-6-12-23)29(39)33(34,35)31(41)38-18-17-25-15-9-10-16-26(25)20-38/h3-16,22,27-28H,17-21H2,1-2H3,(H,36,40)(H,37,42)/t27-,28-/m0/s1
InChIKey
ZDQOXACMPIJOIC-NSOVKSMOSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

591.25446 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.26174 236.9
[M+Na]+ 614.24368 233.1
[M-H]- 590.24718 240.1
[M+NH4]+ 609.28828 236.2
[M+K]+ 630.21762 230.4
[M+H-H2O]+ 574.25172 223.6
[M+HCOO]- 636.25266 244.3
[M+CH3COO]- 650.26831 262.5
[M+Na-2H]- 612.22913 233.0
[M]+ 591.25391 232.3
[M]- 591.25501 232.3
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.