PubChemLite - Unii-y21y84kxum (C24H22O14)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O

InChI

InChI=1S/C24H22O14/c25-10-3-1-9(2-4-10)22-23(19(32)17-12(27)5-11(26)6-13(17)36-22)38-24-21(34)20(33)18(31)14(37-24)8-35-16(30)7-15(28)29/h1-6,14,18,20-21,24-27,31,33-34H,7-8H2,(H,28,29)/t14-,18-,20+,21-,24+/m1/s1

InChIKey

XEXCLTHHXIWUHO-UJKBSQBPSA-N

Compound name

3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic 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]+	535.10823	215.5
[M+Na]+	557.09017	226.3
[M-H]-	533.09367	219.8
[M+NH4]+	552.13477	224.2
[M+K]+	573.06411	222.3
[M+H-H2O]+	517.09821	205.4
[M+HCOO]-	579.09915	226.4
[M+CH3COO]-	593.11480	241.2
[M+Na-2H]-	555.07562	243.9
[M]+	534.10040	234.7
[M]-	534.10150	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.10823

215.5

[M+Na]+

557.09017

226.3

[M-H]-

533.09367

219.8

[M+NH4]+

552.13477

224.2

[M+K]+

573.06411

222.3

[M+H-H2O]+

517.09821

205.4

[M+HCOO]-

579.09915

226.4

[M+CH3COO]-

593.11480

241.2

[M+Na-2H]-

555.07562

243.9

[M]+

534.10040

234.7

[M]-

534.10150

234.7

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

Unii-y21y84kxum

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe