CID 488105

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

Structural Information

Molecular Formula
C37H45F2N3O7
SMILES
CC(C)[C@H](COC)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/C37H45F2N3O7/c1-24(2)31(23-47-5)41-35(45)37(38,39)33(43)30(20-26-16-18-29(19-17-26)48-21-27-12-8-6-9-13-27)40-34(44)32(25(3)4)42-36(46)49-22-28-14-10-7-11-15-28/h6-19,24-25,30-32H,20-23H2,1-5H3,(H,40,44)(H,41,45)(H,42,46)/t30-,31-,32-/m0/s1
InChIKey
HCNZLXSQKMJODX-CPCREDONSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-4,4-difluoro-5-[[(2R)-1-methoxy-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

681.3226 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.32988 261.6
[M+Na]+ 704.31182 255.1
[M-H]- 680.31532 265.0
[M+NH4]+ 699.35642 257.3
[M+K]+ 720.28576 255.9
[M+H-H2O]+ 664.31986 248.1
[M+HCOO]- 726.32080 271.8
[M+CH3COO]- 740.33645 282.8
[M+Na-2H]- 702.29727 253.1
[M]+ 681.32205 262.7
[M]- 681.32315 262.7
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.