PubChemLite - 3-[[(2r,3s,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (C24H22O14)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O)O

InChI

InChI=1S/C24H22O14/c25-10-4-15-20(13(28)6-14(36-15)9-1-2-11(26)12(27)3-9)16(5-10)37-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30)/t17-,21-,22+,23-,24-/m1/s1

InChIKey

VEYQDRBZUNKCAF-ASDZUOGYSA-N

Compound name

3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-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.

3-[[(2r,3s,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe