CID 454624

148797-28-8

Structural Information

Molecular Formula
C31H35F2N3O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(C(C(=O)NCC2=CC=CC=C2)(F)F)O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C31H35F2N3O5/c1-21(2)26(36-30(40)41-20-24-16-10-5-11-17-24)28(38)35-25(18-22-12-6-3-7-13-22)27(37)31(32,33)29(39)34-19-23-14-8-4-9-15-23/h3-17,21,25-27,37H,18-20H2,1-2H3,(H,34,39)(H,35,38)(H,36,40)/t25-,26-,27?/m0/s1
InChIKey
HSMFIUTZOMUMTG-TXIPYEPDSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-5-(benzylamino)-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.25446 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.26174 233.6
[M+Na]+ 590.24368 229.3
[M-H]- 566.24718 236.5
[M+NH4]+ 585.28828 233.6
[M+K]+ 606.21762 227.2
[M+H-H2O]+ 550.25172 220.8
[M+HCOO]- 612.25266 245.8
[M+CH3COO]- 626.26831 258.1
[M+Na-2H]- 588.22913 229.4
[M]+ 567.25391 229.7
[M]- 567.25501 229.7
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.