CID 456118

Difluorostatone mimetic

Structural Information

Molecular Formula
C27H30F2N4O6
SMILES
CC(C)C1C(=O)N[C@@H](CC2=CC=C(C=C2)OCC(=O)NCC(=O)N1)C(=O)C(C(=O)NCC3=CC=CC=C3)(F)F
InChI
InChI=1S/C27H30F2N4O6/c1-16(2)23-25(37)32-20(24(36)27(28,29)26(38)31-13-18-6-4-3-5-7-18)12-17-8-10-19(11-9-17)39-15-22(35)30-14-21(34)33-23/h3-11,16,20,23H,12-15H2,1-2H3,(H,30,35)(H,31,38)(H,32,37)(H,33,34)/t20-,23?/m0/s1
InChIKey
FENHLDPCCNRQQC-AJZOCDQUSA-N
Compound name
N-benzyl-2,2-difluoro-3-oxo-3-[(12S)-4,7,10-trioxo-9-propan-2-yl-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

544.2133 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.22058 236.4
[M+Na]+ 567.20252 231.2
[M-H]- 543.20602 212.7
[M+NH4]+ 562.24712 235.5
[M+K]+ 583.17646 231.9
[M+H-H2O]+ 527.21056 234.6
[M+HCOO]- 589.21150 222.1
[M+CH3COO]- 603.22715 230.9
[M+Na-2H]- 565.18797 240.3
[M]+ 544.21275 231.4
[M]- 544.21385 231.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.