Ns00117366 (C21H21ClFNO8)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C21H21ClFNO8/c1-9-5-6-13(24-15-11(22)3-2-4-12(15)23)10(7-9)8-14(25)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h2-7,16-19,21,24,26-28H,8H2,1H3,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1

InChIKey

GEVZOJTWMGGTTK-DAZJWRSOSA-N

Compound name

(2S,3S,4S,5R)-6-[2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetyl]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]+	470.101236	203.9
[M+Na]+	492.083178	209.8
[M-H]-	468.086684	208.4
[M+NH4]+	487.127783	208.7
[M+K]+	508.057118	206.9
[M+H-H2O]+	452.091220	195.5
[M+HCOO]-	514.092161	211.3
[M+CH3COO]-	528.107811	231.1
[M+Na-2H]-	490.068626	199.5
[M]+	469.09341142	205.2
[M]-	469.09450858	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.101236

203.9

[M+Na]+

492.083178

209.8

[M-H]-

468.086684

208.4

[M+NH4]+

487.127783

208.7

[M+K]+

508.057118

206.9

[M+H-H2O]+

452.091220

195.5

[M+HCOO]-

514.092161

211.3

[M+CH3COO]-

528.107811

231.1

[M+Na-2H]-

490.068626

199.5

[M]+

469.09341142

205.2

[M]-

469.09450858

205.2

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

Ns00117366

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe