CID 488106

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

Structural Information

Molecular Formula
C40H51F2N3O9
SMILES
CC(C)[C@H](COCOCCOC)NC(=O)C(C(=O)[C@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)(F)F
InChI
InChI=1S/C40H51F2N3O9/c1-27(2)34(25-52-26-51-21-20-50-5)44-38(48)40(41,42)36(46)33(22-29-16-18-32(19-17-29)53-23-30-12-8-6-9-13-30)43-37(47)35(28(3)4)45-39(49)54-24-31-14-10-7-11-15-31/h6-19,27-28,33-35H,20-26H2,1-5H3,(H,43,47)(H,44,48)(H,45,49)/t33-,34-,35-/m0/s1
InChIKey
KNROXIWCJMSXSX-IMKBVMFZSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-4,4-difluoro-5-[[(2R)-1-(2-methoxyethoxymethoxy)-3-methylbutan-2-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

755.3593 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.36658 276.7
[M+Na]+ 778.34852 268.1
[M-H]- 754.35202 249.8
[M+NH4]+ 773.39312 256.1
[M+K]+ 794.32246 270.6
[M+H-H2O]+ 738.35656 262.3
[M+HCOO]- 800.35750 240.6
[M+CH3COO]- 814.37315 294.5
[M+Na-2H]- 776.33397 267.9
[M]+ 755.35875 235.3
[M]- 755.35985 235.3
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.