CID 6398473

Chembl3545289

Structural Information

Molecular Formula
C22H22Cl2F2N4O3
SMILES
C[C@H](C1=CC(=CC=C1)Cl)NC(=O)CC2=C(C=CC(=[N+]2O)NCC(C3=CC=CC=[N+]3O)(F)F)Cl
InChI
InChI=1S/C22H20Cl2F2N4O3/c1-14(15-5-4-6-16(23)11-15)28-21(31)12-18-17(24)8-9-20(30(18)33)27-13-22(25,26)19-7-2-3-10-29(19)32/h2-11,14,33H,12-13H2,1H3,(H-,28,31,32)/p+2/t14-/m1/s1
InChIKey
GNYWBETUYIZBHL-CQSZACIVSA-P
Compound name
2-[3-chloro-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.1037 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.11098 210.1
[M+Na]+ 521.09292 215.2
[M-H]- 497.09642 211.5
[M+NH4]+ 516.13752 212.8
[M+K]+ 537.06686 197.0
[M+H-H2O]+ 481.10096 204.4
[M+HCOO]- 543.10190 214.0
[M+CH3COO]- 557.11755 223.7
[M+Na-2H]- 519.07837 215.2
[M]+ 498.10315 208.5
[M]- 498.10425 208.5
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.