CID 488107

[(2r)-2-[[(4s)-4-[[(2s)-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-5-(4-benzyloxyphenyl)-2,2-difluoro-3-oxo-pentanoyl]amino]-3-methyl-butyl] formate

Structural Information

Molecular Formula
C37H43F2N3O8
SMILES
CC(C)[C@H](COC=O)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/C37H43F2N3O8/c1-24(2)31(22-48-23-43)41-35(46)37(38,39)33(44)30(19-26-15-17-29(18-16-26)49-20-27-11-7-5-8-12-27)40-34(45)32(25(3)4)42-36(47)50-21-28-13-9-6-10-14-28/h5-18,23-25,30-32H,19-22H2,1-4H3,(H,40,45)(H,41,46)(H,42,47)/t30-,31-,32-/m0/s1
InChIKey
SDMJENMVLIUVBK-CPCREDONSA-N
Compound name
[(2R)-2-[[(4S)-2,2-difluoro-4-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-oxo-5-(4-phenylmethoxyphenyl)pentanoyl]amino]-3-methylbutyl] formate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

695.3018 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.30908 262.1
[M+Na]+ 718.29102 255.5
[M-H]- 694.29452 265.5
[M+NH4]+ 713.33562 257.0
[M+K]+ 734.26496 256.8
[M+H-H2O]+ 678.29906 248.5
[M+HCOO]- 740.30000 272.6
[M+CH3COO]- 754.31565 284.3
[M+Na-2H]- 716.27647 254.1
[M]+ 695.30125 263.9
[M]- 695.30235 263.9
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.