Kaempferol 3-rhamnoside 7-galacturonide (C27H28O16)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)C5=CC=C(C=C5)O)O)O)O

InChI

InChI=1S/C27H28O16/c1-8-15(30)17(32)20(35)26(39-8)42-23-16(31)14-12(29)6-11(7-13(14)41-22(23)9-2-4-10(28)5-3-9)40-27-21(36)18(33)19(34)24(43-27)25(37)38/h2-8,15,17-21,24,26-30,32-36H,1H3,(H,37,38)

InChIKey

MKGZGCPBKPSTST-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-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]+	609.145036	236.3
[M+Na]+	631.126978	239.7
[M-H]-	607.130484	232.8
[M+NH4]+	626.171583	237.9
[M+K]+	647.100918	235.6
[M+H-H2O]+	591.135020	228.8
[M+HCOO]-	653.135961	239.8
[M+CH3COO]-	667.151611	243.8
[M+Na-2H]-	629.112426	259.8
[M]+	608.13721142	247.2
[M]-	608.13830858	247.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.145036

236.3

[M+Na]+

631.126978

239.7

[M-H]-

607.130484

232.8

[M+NH4]+

626.171583

237.9

[M+K]+

647.100918

235.6

[M+H-H2O]+

591.135020

228.8

[M+HCOO]-

653.135961

239.8

[M+CH3COO]-

667.151611

243.8

[M+Na-2H]-

629.112426

259.8

[M]+

608.13721142

247.2

[M]-

608.13830858

247.2

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

Kaempferol 3-rhamnoside 7-galacturonide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe