CID 454620

148797-25-5

Structural Information

Molecular Formula
C32H35F2N3O5
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C(C(=O)NCC2=CC=CC=C2)(F)F)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C32H35F2N3O5/c1-31(2,3)26(37-30(41)42-21-24-17-11-6-12-18-24)28(39)36-25(19-22-13-7-4-8-14-22)27(38)32(33,34)29(40)35-20-23-15-9-5-10-16-23/h4-18,25-26H,19-21H2,1-3H3,(H,35,40)(H,36,39)(H,37,41)/t25-,26+/m0/s1
InChIKey
MHTORQLPWQIZJN-IZZNHLLZSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.25446 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.26174 236.1
[M+Na]+ 602.24368 232.8
[M-H]- 578.24718 240.4
[M+NH4]+ 597.28828 236.4
[M+K]+ 618.21762 230.7
[M+H-H2O]+ 562.25172 223.3
[M+HCOO]- 624.25266 249.0
[M+CH3COO]- 638.26831 261.1
[M+Na-2H]- 600.22913 234.3
[M]+ 579.25391 233.5
[M]- 579.25501 233.5
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.