Ns00117666 (C21H19ClFNO8)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)N(C(=O)C2)C3=C(C=C(C=C3Cl)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)F

InChI

InChI=1S/C21H19ClFNO8/c1-8-2-3-13-9(4-8)5-14(25)24(13)15-11(22)6-10(7-12(15)23)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h2-4,6-7,16-19,21,26-28H,5H2,1H3,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1

InChIKey

SETAFJOLASRPRK-DAZJWRSOSA-N

Compound name

(2S,3S,4S,5R)-6-[3-chloro-5-fluoro-4-(5-methyl-2-oxo-3H-indol-1-yl)phenoxy]-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]+	468.085576	202.9
[M+Na]+	490.067518	211.4
[M-H]-	466.071024	207.7
[M+NH4]+	485.112123	209.8
[M+K]+	506.041458	207.5
[M+H-H2O]+	450.075560	195.6
[M+HCOO]-	512.076501	207.6
[M+CH3COO]-	526.092151	228.9
[M+Na-2H]-	488.052966	197.4
[M]+	467.07775142	204.9
[M]-	467.07884858	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.085576

202.9

[M+Na]+

490.067518

211.4

[M-H]-

466.071024

207.7

[M+NH4]+

485.112123

209.8

[M+K]+

506.041458

207.5

[M+H-H2O]+

450.075560

195.6

[M+HCOO]-

512.076501

207.6

[M+CH3COO]-

526.092151

228.9

[M+Na-2H]-

488.052966

197.4

[M]+

467.07775142

204.9

[M]-

467.07884858

204.9

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

Ns00117666

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe