CID 489364

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

Structural Information

Molecular Formula
C39H41F2N3O6
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)C(C(=O)NCC3=CC=CC=C3)(F)F)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C39H41F2N3O6/c1-38(2,3)33(44-37(48)50-26-30-17-11-6-12-18-30)35(46)43-32(34(45)39(40,41)36(47)42-24-28-13-7-4-8-14-28)23-27-19-21-31(22-20-27)49-25-29-15-9-5-10-16-29/h4-22,32-33H,23-26H2,1-3H3,(H,42,47)(H,43,46)(H,44,48)/t32-,33+/m0/s1
InChIKey
XPBGQBXICROLRF-JHOUSYSJSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

685.2963 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.30358 259.5
[M+Na]+ 708.28552 254.3
[M-H]- 684.28902 266.0
[M+NH4]+ 703.33012 254.7
[M+K]+ 724.25946 252.5
[M+H-H2O]+ 668.29356 244.8
[M+HCOO]- 730.29450 270.9
[M+CH3COO]- 744.31015 279.8
[M+Na-2H]- 706.27097 257.1
[M]+ 685.29575 258.1
[M]- 685.29685 258.1
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.