PubChemLite - Luteolin 4'-glucoside 7-galacturonide (C27H28O17)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O

InChI

InChI=1S/C27H28O17/c28-7-16-18(32)19(33)22(36)27(43-16)42-13-2-1-8(3-10(13)29)14-6-12(31)17-11(30)4-9(5-15(17)41-14)40-26-23(37)20(34)21(35)24(44-26)25(38)39/h1-6,16,18-24,26-30,32-37H,7H2,(H,38,39)

InChIKey

DUNZXXOAZWJFBE-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-[5-hydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-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]+	625.13988	237.3
[M+Na]+	647.12182	240.3
[M-H]-	623.12532	233.7
[M+NH4]+	642.16642	238.7
[M+K]+	663.09576	236.8
[M+H-H2O]+	607.12986	230.0
[M+HCOO]-	669.13080	240.6
[M+CH3COO]-	683.14645	244.6
[M+Na-2H]-	645.10727	260.6
[M]+	624.13205	247.2
[M]-	624.13315	247.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.13988

237.3

[M+Na]+

647.12182

240.3

[M-H]-

623.12532

233.7

[M+NH4]+

642.16642

238.7

[M+K]+

663.09576

236.8

[M+H-H2O]+

607.12986

230.0

[M+HCOO]-

669.13080

240.6

[M+CH3COO]-

683.14645

244.6

[M+Na-2H]-

645.10727

260.6

[M]+

624.13205

247.2

[M]-

624.13315

247.2

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

Luteolin 4'-glucoside 7-galacturonide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe