Ns00117668 (C21H21ClFNO9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H21ClFNO9/c1-8-2-3-13(24-15-11(22)6-10(25)7-12(15)23)9(4-8)5-14(26)32-21-18(29)16(27)17(28)19(33-21)20(30)31/h2-4,6-7,16-19,21,24-25,27-29H,5H2,1H3,(H,30,31)/t16-,17-,18+,19-,21?/m0/s1

InChIKey

SEZLIFDZXOQYCW-DAZJWRSOSA-N

Compound name

(2S,3S,4S,5R)-6-[2-[2-(2-chloro-6-fluoro-4-hydroxyanilino)-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]+	486.096176	206.1
[M+Na]+	508.078118	212.0
[M-H]-	484.081624	209.6
[M+NH4]+	503.122723	209.7
[M+K]+	524.052058	209.6
[M+H-H2O]+	468.086160	198.0
[M+HCOO]-	530.087101	212.2
[M+CH3COO]-	544.102751	233.5
[M+Na-2H]-	506.063566	200.9
[M]+	485.08835142	207.5
[M]-	485.08944858	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.096176

206.1

[M+Na]+

508.078118

212.0

[M-H]-

484.081624

209.6

[M+NH4]+

503.122723

209.7

[M+K]+

524.052058

209.6

[M+H-H2O]+

468.086160

198.0

[M+HCOO]-

530.087101

212.2

[M+CH3COO]-

544.102751

233.5

[M+Na-2H]-

506.063566

200.9

[M]+

485.08835142

207.5

[M]-

485.08944858

207.5

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

Ns00117668

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe