PubChemLite - Apigenin 7-[rhamnosyl-(1->2)-galacturonide] (C27H28O15)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)C(=O)O)O)O)O)O)O

InChI

InChI=1S/C27H28O15/c1-9-18(31)19(32)22(35)26(38-9)42-24-21(34)20(33)23(25(36)37)41-27(24)39-12-6-13(29)17-14(30)8-15(40-16(17)7-12)10-2-4-11(28)5-3-10/h2-9,18-24,26-29,31-35H,1H3,(H,36,37)

InChIKey

ONIIEJMYZDRHKM-UHFFFAOYSA-N

Compound name

3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-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]+	593.15008	235.5
[M+Na]+	615.13202	238.8
[M-H]-	591.13552	231.8
[M+NH4]+	610.17662	236.9
[M+K]+	631.10596	234.5
[M+H-H2O]+	575.14006	227.3
[M+HCOO]-	637.14100	238.9
[M+CH3COO]-	651.15665	242.9
[M+Na-2H]-	613.11747	258.5
[M]+	592.14225	246.7
[M]-	592.14335	246.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.15008

235.5

[M+Na]+

615.13202

238.8

[M-H]-

591.13552

231.8

[M+NH4]+

610.17662

236.9

[M+K]+

631.10596

234.5

[M+H-H2O]+

575.14006

227.3

[M+HCOO]-

637.14100

238.9

[M+CH3COO]-

651.15665

242.9

[M+Na-2H]-

613.11747

258.5

[M]+

592.14225

246.7

[M]-

592.14335

246.7

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

Apigenin 7-[rhamnosyl-(1->2)-galacturonide]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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