PubChemLite - Schembl3664413 (C21H18O10)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=CC=C3O2)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C21H18O10/c22-10-7-4-8-11-12(10)13(23)18(17(29-11)9-5-2-1-3-6-9)30-21-16(26)14(24)15(25)19(31-21)20(27)28/h1-8,14-16,19,21-22,24-26H,(H,27,28)/t14-,15-,16+,19-,21?/m0/s1

InChIKey

ZFBQQJUTYLABMS-MBIBTLSJSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-3-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]+	431.09728	196.1
[M+Na]+	453.07922	208.3
[M+NH4]+	448.12382	199.3
[M+K]+	469.05316	206.3
[M-H]-	429.08272	200.6
[M+Na-2H]-	451.06467	198.0
[M]+	430.08945	198.8
[M]-	430.09055	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.09728

196.1

[M+Na]+

453.07922

208.3

[M+NH4]+

448.12382

199.3

[M+K]+

469.05316

206.3

[M-H]-

429.08272

200.6

[M+Na-2H]-

451.06467

198.0

[M]+

430.08945

198.8

[M]-

430.09055

198.8

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

Schembl3664413

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe