CID 488104

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

Structural Information

Molecular Formula
C46H47F2N3O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)C(C(=O)N[C@@H](COCC3=CC=CC=C3)C4=CC=CC=C4)(F)F)NC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C46H47F2N3O7/c1-32(2)41(51-45(55)58-30-36-19-11-5-12-20-36)43(53)49-39(27-33-23-25-38(26-24-33)57-29-35-17-9-4-10-18-35)42(52)46(47,48)44(54)50-40(37-21-13-6-14-22-37)31-56-28-34-15-7-3-8-16-34/h3-26,32,39-41H,27-31H2,1-2H3,(H,49,53)(H,50,54)(H,51,55)/t39-,40-,41-/m0/s1
InChIKey
CAMSKFMUHQYCNZ-YKXUKSTASA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-[[(1R)-1-phenyl-2-phenylmethoxyethyl]amino]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

791.3382 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.34548 279.1
[M+Na]+ 814.32742 269.9
[M-H]- 790.33092 286.8
[M+NH4]+ 809.37202 268.6
[M+K]+ 830.30136 269.3
[M+H-H2O]+ 774.33546 262.3
[M+HCOO]- 836.33640 288.5
[M+CH3COO]- 850.35205 297.5
[M+Na-2H]- 812.31287 273.4
[M]+ 791.33765 277.6
[M]- 791.33875 277.6
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.