Isowertin 2''-rhamnoside (C28H32O14)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)OC)CO)O)O)O)O)O

InChI

InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3

InChIKey

HFUYHHROXLKXRR-UHFFFAOYSA-N

Compound name

8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one

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]+	593.186476	236.2
[M+Na]+	615.168418	240.5
[M-H]-	591.171924	231.9
[M+NH4]+	610.213023	237.8
[M+K]+	631.142358	235.8
[M+H-H2O]+	575.176460	228.6
[M+HCOO]-	637.177401	239.7
[M+CH3COO]-	651.193051	243.8
[M+Na-2H]-	613.153866	259.6
[M]+	592.17865142	246.7
[M]-	592.17974858	246.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.186476

236.2

[M+Na]+

615.168418

240.5

[M-H]-

591.171924

231.9

[M+NH4]+

610.213023

237.8

[M+K]+

631.142358

235.8

[M+H-H2O]+

575.176460

228.6

[M+HCOO]-

637.177401

239.7

[M+CH3COO]-

651.193051

243.8

[M+Na-2H]-

613.153866

259.6

[M]+

592.17865142

246.7

[M]-

592.17974858

246.7

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

Isowertin 2''-rhamnoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe