PubChemLite - Isoquercitrin 4''-rhamnoside (C27H30O16)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O

InChI

InChI=1S/C27H30O16/c1-8-17(33)19(35)21(37)26(39-8)42-24-15(7-28)41-27(22(38)20(24)36)43-25-18(34)16-13(32)5-10(29)6-14(16)40-23(25)9-2-3-11(30)12(31)4-9/h2-6,8,15,17,19-22,24,26-33,35-38H,7H2,1H3

InChIKey

SKOCCRDVSSOREC-UHFFFAOYSA-N

Compound name

3-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-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]+	611.16068	235.3
[M+Na]+	633.14262	239.2
[M-H]-	609.14612	230.9
[M+NH4]+	628.18722	236.8
[M+K]+	649.11656	235.5
[M+H-H2O]+	593.15066	228.7
[M+HCOO]-	655.15160	238.7
[M+CH3COO]-	669.16725	242.8
[M+Na-2H]-	631.12807	258.8
[M]+	610.15285	244.5
[M]-	610.15395	244.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.16068

235.3

[M+Na]+

633.14262

239.2

[M-H]-

609.14612

230.9

[M+NH4]+

628.18722

236.8

[M+K]+

649.11656

235.5

[M+H-H2O]+

593.15066

228.7

[M+HCOO]-

655.15160

238.7

[M+CH3COO]-

669.16725

242.8

[M+Na-2H]-

631.12807

258.8

[M]+

610.15285

244.5

[M]-

610.15395

244.5

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

Isoquercitrin 4''-rhamnoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe