PubChemLite - Isorhamnetin 3-o-[b-d-glucopyranosyl-(1->2)-[a-l-rhamnopyranosyl-(1->6)]-b-d-glucopyranoside] (C34H42O21)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O

InChI

InChI=1S/C34H42O21/c1-10-20(39)24(43)27(46)32(50-10)49-9-18-22(41)26(45)31(55-33-28(47)25(44)21(40)17(8-35)52-33)34(53-18)54-30-23(42)19-14(38)6-12(36)7-16(19)51-29(30)11-3-4-13(37)15(5-11)48-2/h3-7,10,17-18,20-22,24-28,31-41,43-47H,8-9H2,1-2H3

InChIKey

IPNYNJAPZARORI-UHFFFAOYSA-N

Compound name

3-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-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]+	787.22914	263.4
[M+Na]+	809.21108	263.8
[M+NH4]+	804.25568	263.7
[M+K]+	825.18502	270.8
[M-H]-	785.21458	257.9
[M+Na-2H]-	807.19653	285.7
[M]+	786.22131	262.1
[M]-	786.22241	262.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

787.22914

263.4

[M+Na]+

809.21108

263.8

[M+NH4]+

804.25568

263.7

[M+K]+

825.18502

270.8

[M-H]-

785.21458

257.9

[M+Na-2H]-

807.19653

285.7

[M]+

786.22131

262.1

[M]-

786.22241

262.1

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

Isorhamnetin 3-o-[b-d-glucopyranosyl-(1->2)-[a-l-rhamnopyranosyl-(1->6)]-b-d-glucopyranoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe