PubChemLite - Tricin 7-[rhamnosyl-(1->2)-galacturonide] (C29H32O17)

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)OC)O)OC)O)C(=O)O)O)O)O)O)O

InChI

InChI=1S/C29H32O17/c1-9-19(32)21(34)24(37)28(42-9)46-26-23(36)22(35)25(27(38)39)45-29(26)43-11-6-12(30)18-13(31)8-14(44-15(18)7-11)10-4-16(40-2)20(33)17(5-10)41-3/h4-9,19,21-26,28-30,32-37H,1-3H3,(H,38,39)

InChIKey

CFWKEIXHBVWGIW-UHFFFAOYSA-N

Compound name

3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-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]+	653.17122	242.5
[M+Na]+	675.15316	243.4
[M+NH4]+	670.19776	242.8
[M+K]+	691.12710	249.2
[M-H]-	651.15666	236.6
[M+Na-2H]-	673.13861	263.2
[M]+	652.16339	240.9
[M]-	652.16449	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.17122

242.5

[M+Na]+

675.15316

243.4

[M+NH4]+

670.19776

242.8

[M+K]+

691.12710

249.2

[M-H]-

651.15666

236.6

[M+Na-2H]-

673.13861

263.2

[M]+

652.16339

240.9

[M]-

652.16449

240.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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