Ns00117664 (C22H19F3N2O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C2C(=O)C=C(OC2=C1F)C3=CC(=C(C=C3)N)F)N[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)F

InChI

InChI=1S/C22H19F3N2O8/c1-6-13(24)15(27-21-18(31)16(29)17(30)20(35-21)22(32)33)12-10(28)5-11(34-19(12)14(6)25)7-2-3-9(26)8(23)4-7/h2-5,16-18,20-21,27,29-31H,26H2,1H3,(H,32,33)/t16-,17-,18+,20-,21+/m0/s1

InChIKey

SDLMJDGDMKNPGY-GCGJSEPQSA-N

Compound name

(2S,3S,4S,5R,6R)-6-[[2-(4-amino-3-fluorophenyl)-6,8-difluoro-7-methyl-4-oxochromen-5-yl]amino]-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]+	497.116616	220.9
[M+Na]+	519.098558	229.6
[M-H]-	495.102064	225.0
[M+NH4]+	514.143163	223.1
[M+K]+	535.072498	227.4
[M+H-H2O]+	479.106600	208.7
[M+HCOO]-	541.107541	229.3
[M+CH3COO]-	555.123191	246.4
[M+Na-2H]-	517.084006	215.7
[M]+	496.10879142	218.1
[M]-	496.10988858	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.116616

220.9

[M+Na]+

519.098558

229.6

[M-H]-

495.102064

225.0

[M+NH4]+

514.143163

223.1

[M+K]+

535.072498

227.4

[M+H-H2O]+

479.106600

208.7

[M+HCOO]-

541.107541

229.3

[M+CH3COO]-

555.123191

246.4

[M+Na-2H]-

517.084006

215.7

[M]+

496.10879142

218.1

[M]-

496.10988858

218.1

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

Ns00117664

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe