PubChemLite - 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]+	416.13398	190.5
[M+Na]+	438.11592	194.6
[M-H]-	414.11942	195.6
[M+NH4]+	433.16052	200.4
[M+K]+	454.08986	194.2
[M+H-H2O]+	398.12396	183.9
[M+HCOO]-	460.12490	202.3
[M+CH3COO]-	474.14055	224.5
[M+Na-2H]-	436.10137	189.3
[M]+	415.12615	191.3
[M]-	415.12725	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.13398

190.5

[M+Na]+

438.11592

194.6

[M-H]-

414.11942

195.6

[M+NH4]+

433.16052

200.4

[M+K]+

454.08986

194.2

[M+H-H2O]+

398.12396

183.9

[M+HCOO]-

460.12490

202.3

[M+CH3COO]-

474.14055

224.5

[M+Na-2H]-

436.10137

189.3

[M]+

415.12615

191.3

[M]-

415.12725

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

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