CID 454614

148797-20-0

Structural Information

Molecular Formula
C23H26F2N2O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)C(C(=O)NCC2=CC=CC=C2)(F)F
InChI
InChI=1S/C23H26F2N2O5/c1-22(2,3)32-21(31)27-18(13-15-9-11-17(28)12-10-15)19(29)23(24,25)20(30)26-14-16-7-5-4-6-8-16/h4-12,18,28H,13-14H2,1-3H3,(H,26,30)(H,27,31)/t18-/m0/s1
InChIKey
NOVVCLRXWROCGF-SFHVURJKSA-N
Compound name
tert-butyl N-[(2S)-5-(benzylamino)-4,4-difluoro-1-(4-hydroxyphenyl)-3,5-dioxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.18097 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.18825 203.8
[M+Na]+ 471.17019 205.3
[M-H]- 447.17369 205.4
[M+NH4]+ 466.21479 210.5
[M+K]+ 487.14413 203.0
[M+H-H2O]+ 431.17823 193.6
[M+HCOO]- 493.17917 218.0
[M+CH3COO]- 507.19482 232.8
[M+Na-2H]- 469.15564 203.7
[M]+ 448.18042 202.0
[M]- 448.18152 202.0
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.