Ns00117740 (C21H21NO8)

Structural Information

Molecular Formula

SMILES

CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C21H21NO8/c1-10(23)22(30-21-18(26)16(24)17(25)19(29-21)20(27)28)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,16-19,21,24-26H,8H2,1H3,(H,27,28)/t16-,17-,18+,19-,21?/m0/s1

InChIKey

VPBPTHOOANATTD-DAZJWRSOSA-N

Compound name

(2S,3S,4S,5R)-6-[acetyl(9H-fluoren-2-yl)amino]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]+	416.133976	190.5
[M+Na]+	438.115918	194.6
[M-H]-	414.119424	195.6
[M+NH4]+	433.160523	200.4
[M+K]+	454.089858	194.2
[M+H-H2O]+	398.123960	183.9
[M+HCOO]-	460.124901	202.3
[M+CH3COO]-	474.140551	224.5
[M+Na-2H]-	436.101366	189.3
[M]+	415.12615142	191.3
[M]-	415.12724858	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.133976

190.5

[M+Na]+

438.115918

194.6

[M-H]-

414.119424

195.6

[M+NH4]+

433.160523

200.4

[M+K]+

454.089858

194.2

[M+H-H2O]+

398.123960

183.9

[M+HCOO]-

460.124901

202.3

[M+CH3COO]-

474.140551

224.5

[M+Na-2H]-

436.101366

189.3

[M]+

415.12615142

191.3

[M]-

415.12724858

191.3

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

Ns00117740

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe