PubChemLite - Isorhamnetin 3-o-[b-l-rhamnofuranosyl-(1->6)-d-glucopyranoside] (C28H32O16)

Structural Information

Molecular Formula

SMILES

CC(C1C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O

InChI

InChI=1S/C28H32O16/c1-9(29)24-21(36)23(38)27(43-24)40-8-16-18(33)20(35)22(37)28(42-16)44-26-19(34)17-13(32)6-11(30)7-15(17)41-25(26)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18,20-24,27-33,35-38H,8H2,1-2H3

InChIKey

SZYQOTOTXRKGQZ-UHFFFAOYSA-N

Compound name

3-[6-[[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-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]+	625.17628	241.8
[M+Na]+	647.15822	245.9
[M-H]-	623.16172	239.7
[M+NH4]+	642.20282	243.9
[M+K]+	663.13216	245.3
[M+H-H2O]+	607.16626	234.2
[M+HCOO]-	669.16720	245.6
[M+CH3COO]-	683.18285	249.5
[M+Na-2H]-	645.14367	261.8
[M]+	624.16845	252.1
[M]-	624.16955	252.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.17628

241.8

[M+Na]+

647.15822

245.9

[M-H]-

623.16172

239.7

[M+NH4]+

642.20282

243.9

[M+K]+

663.13216

245.3

[M+H-H2O]+

607.16626

234.2

[M+HCOO]-

669.16720

245.6

[M+CH3COO]-

683.18285

249.5

[M+Na-2H]-

645.14367

261.8

[M]+

624.16845

252.1

[M]-

624.16955

252.1

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-l-rhamnofuranosyl-(1->6)-d-glucopyranoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe