PubChemLite - Ns00117847 (C16H16O11)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C16H16O11/c1-24-6-4-5-2-3-7(17)25-12(5)11(21)13(6)26-16-10(20)8(18)9(19)14(27-16)15(22)23/h2-4,8-10,14,16,18-21H,1H3,(H,22,23)/t8-,9-,10+,14-,16?/m0/s1

InChIKey

ZHKAJLJMDJPZQR-JGHOESPPSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(8-hydroxy-6-methoxy-2-oxochromen-7-yl)oxyoxane-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]+	385.07655	179.2
[M+Na]+	407.05849	186.4
[M-H]-	383.06199	182.6
[M+NH4]+	402.10309	185.8
[M+K]+	423.03243	187.9
[M+H-H2O]+	367.06653	171.6
[M+HCOO]-	429.06747	189.7
[M+CH3COO]-	443.08312	212.7
[M+Na-2H]-	405.04394	180.5
[M]+	384.06872	183.3
[M]-	384.06982	183.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.07655

179.2

[M+Na]+

407.05849

186.4

[M-H]-

383.06199

182.6

[M+NH4]+

402.10309

185.8

[M+K]+

423.03243

187.9

[M+H-H2O]+

367.06653

171.6

[M+HCOO]-

429.06747

189.7

[M+CH3COO]-

443.08312

212.7

[M+Na-2H]-

405.04394

180.5

[M]+

384.06872

183.3

[M]-

384.06982

183.3

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

Ns00117847

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe