Ns00117841 (C22H19F3N2O9)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C2C(=O)C=C(OC2=C1F)C3=CC(=C(C=C3)NO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)F)N)F

InChI

InChI=1S/C22H19F3N2O9/c1-6-13(24)15(26)12-10(28)5-11(34-19(12)14(6)25)7-2-3-9(8(23)4-7)27-36-22-18(31)16(29)17(30)20(35-22)21(32)33/h2-5,16-18,20,22,27,29-31H,26H2,1H3,(H,32,33)/t16-,17-,18+,20-,22-/m0/s1

InChIKey

ZAJSZDGJFRTTQZ-DCIOMXRHSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[4-(5-amino-6,8-difluoro-7-methyl-4-oxochromen-2-yl)-2-fluoroanilino]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]+	513.111526	222.6
[M+Na]+	535.093468	230.8
[M-H]-	511.096974	226.6
[M+NH4]+	530.138073	224.0
[M+K]+	551.067408	229.7
[M+H-H2O]+	495.101510	210.0
[M+HCOO]-	557.102451	231.0
[M+CH3COO]-	571.118101	249.0
[M+Na-2H]-	533.078916	217.8
[M]+	512.10370142	221.2
[M]-	512.10479858	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.111526

222.6

[M+Na]+

535.093468

230.8

[M-H]-

511.096974

226.6

[M+NH4]+

530.138073

224.0

[M+K]+

551.067408

229.7

[M+H-H2O]+

495.101510

210.0

[M+HCOO]-

557.102451

231.0

[M+CH3COO]-

571.118101

249.0

[M+Na-2H]-

533.078916

217.8

[M]+

512.10370142

221.2

[M]-

512.10479858

221.2

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

Ns00117841

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe