PubChemLite - Chembl4106224 (C28H24FN5O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)C2(C3=C(C(=CC=C3)F)C(=N2)N)C4=CC=[N+](C=C4)[O-])C5=CN=CN5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O

InChI

InChI=1S/C28H24FN5O8/c29-18-6-2-5-17-20(18)25(30)32-28(17,15-7-9-33(40)10-8-15)16-4-1-3-14(11-16)19-12-31-13-34(19)42-27-23(37)21(35)22(36)24(41-27)26(38)39/h1-13,21-24,27,35-37H,(H2,30,32)(H,38,39)/t21-,22-,23+,24-,27-,28?/m0/s1

InChIKey

FICYWWKNRYXKJS-BCXLBXEJSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[5-[3-[3-amino-4-fluoro-1-(1-oxidopyridin-1-ium-4-yl)isoindol-1-yl]phenyl]imidazol-1-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	578.16818	226.7
[M+Na]+	600.15012	230.5
[M-H]-	576.15362	233.6
[M+NH4]+	595.19472	224.6
[M+K]+	616.12406	221.5
[M+H-H2O]+	560.15816	219.2
[M+HCOO]-	622.15910	232.8
[M+CH3COO]-	636.17475	240.1
[M+Na-2H]-	598.13557	225.3
[M]+	577.16035	222.3
[M]-	577.16145	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.16818

226.7

[M+Na]+

600.15012

230.5

[M-H]-

576.15362

233.6

[M+NH4]+

595.19472

224.6

[M+K]+

616.12406

221.5

[M+H-H2O]+

560.15816

219.2

[M+HCOO]-

622.15910

232.8

[M+CH3COO]-

636.17475

240.1

[M+Na-2H]-

598.13557

225.3

[M]+

577.16035

222.3

[M]-

577.16145

222.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl4106224

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe