Quercetin 8-c-(2''-rhamnosylglucoside) (C27H30O16)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

HYFIMZNIMKDHBU-UHFFFAOYSA-N

Compound name

8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-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]+	611.160676	233.9
[M+Na]+	633.142618	238.1
[M-H]-	609.146124	229.6
[M+NH4]+	628.187223	235.5
[M+K]+	649.116558	234.5
[M+H-H2O]+	593.150660	227.8
[M+HCOO]-	655.151601	237.5
[M+CH3COO]-	669.167251	241.6
[M+Na-2H]-	631.128066	258.1
[M]+	610.15285142	243.5
[M]-	610.15394858	243.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.160676

233.9

[M+Na]+

633.142618

238.1

[M-H]-

609.146124

229.6

[M+NH4]+

628.187223

235.5

[M+K]+

649.116558

234.5

[M+H-H2O]+

593.150660

227.8

[M+HCOO]-

655.151601

237.5

[M+CH3COO]-

669.167251

241.6

[M+Na-2H]-

631.128066

258.1

[M]+

610.15285142

243.5

[M]-

610.15394858

243.5

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

Quercetin 8-c-(2''-rhamnosylglucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe