CID 137656355

Chembl4106222

Structural Information

Molecular Formula
C28H24FN5O7
SMILES
C1=CC(=CC(=C1)C2(C3=C(C(=CC=C3)F)C(=N2)N)C4=CC=NC=C4)C5=CN=CN5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
InChI
InChI=1S/C28H24FN5O7/c29-18-6-2-5-17-20(18)25(30)33-28(17,15-7-9-31-10-8-15)16-4-1-3-14(11-16)19-12-32-13-34(19)41-27-23(37)21(35)22(36)24(40-27)26(38)39/h1-13,21-24,27,35-37H,(H2,30,33)(H,38,39)/t21-,22-,23+,24-,27-,28?/m0/s1
InChIKey
PEQXSRCLULOZIP-BCXLBXEJSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[5-[3-(3-amino-4-fluoro-1-pyridin-4-ylisoindol-1-yl)phenyl]imidazol-1-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

561.16595 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.17323 224.5
[M+Na]+ 584.15517 230.6
[M-H]- 560.15867 232.4
[M+NH4]+ 579.19977 224.4
[M+K]+ 600.12911 226.3
[M+H-H2O]+ 544.16321 212.9
[M+HCOO]- 606.16415 232.0
[M+CH3COO]- 620.17980 229.3
[M+Na-2H]- 582.14062 219.8
[M]+ 561.16540 223.0
[M]- 561.16650 223.0
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.