CID 488109

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

Structural Information

Molecular Formula
C44H51F2N3O6
SMILES
CC(C)[C@H](CCCC1=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/C44H51F2N3O6/c1-30(2)37(22-14-21-32-15-8-5-9-16-32)48-42(52)44(45,46)40(50)38(27-33-23-25-36(26-24-33)54-28-34-17-10-6-11-18-34)47-41(51)39(31(3)4)49-43(53)55-29-35-19-12-7-13-20-35/h5-13,15-20,23-26,30-31,37-39H,14,21-22,27-29H2,1-4H3,(H,47,51)(H,48,52)(H,49,53)/t37-,38-,39-/m0/s1
InChIKey
OCDOIESQWLKAPR-IGMOWHQGSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-4,4-difluoro-5-[[(3S)-2-methyl-6-phenylhexan-3-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

755.3746 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.38188 279.0
[M+Na]+ 778.36382 270.2
[M-H]- 754.36732 284.2
[M+NH4]+ 773.40842 270.9
[M+K]+ 794.33776 269.3
[M+H-H2O]+ 738.37186 263.8
[M+HCOO]- 800.37280 287.4
[M+CH3COO]- 814.38845 295.3
[M+Na-2H]- 776.34927 269.9
[M]+ 755.37405 278.2
[M]- 755.37515 278.2
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.