PubChemLite - Ns00117502 (C22H19F3N2O10)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C2C(=C1F)OC(=C(C2=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)N)F)NO)F

InChI

InChI=1S/C22H19F3N2O10/c1-5-10(24)12(27-34)9-13(28)19(36-22-16(31)14(29)15(30)20(37-22)21(32)33)17(35-18(9)11(5)25)6-2-3-8(26)7(23)4-6/h2-4,14-16,20,22,27,29-31,34H,26H2,1H3,(H,32,33)/t14-,15-,16+,20-,22?/m0/s1

InChIKey

LKOFLRBDUHBSMA-UIOIVBMKSA-N

Compound name

(2S,3S,4S,5R)-6-[2-(4-amino-3-fluorophenyl)-6,8-difluoro-5-(hydroxyamino)-7-methyl-4-oxochromen-3-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]+	529.10648	226.0
[M+Na]+	551.08842	234.0
[M-H]-	527.09192	229.0
[M+NH4]+	546.13302	226.2
[M+K]+	567.06236	233.6
[M+H-H2O]+	511.09646	213.5
[M+HCOO]-	573.09740	233.0
[M+CH3COO]-	587.11305	251.8
[M+Na-2H]-	549.07387	257.4
[M]+	528.09865	224.9
[M]-	528.09975	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.10648

226.0

[M+Na]+

551.08842

234.0

[M-H]-

527.09192

229.0

[M+NH4]+

546.13302

226.2

[M+K]+

567.06236

233.6

[M+H-H2O]+

511.09646

213.5

[M+HCOO]-

573.09740

233.0

[M+CH3COO]-

587.11305

251.8

[M+Na-2H]-

549.07387

257.4

[M]+

528.09865

224.9

[M]-

528.09975

224.9

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

Ns00117502

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe