PubChemLite - Quercetin 7-glucuronoside 3-sophoroside (C33H38O23)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O

InChI

InChI=1S/C33H38O23/c34-6-14-17(39)20(42)24(46)32(52-14)56-29-22(44)18(40)15(7-35)53-33(29)54-27-19(41)16-12(38)4-9(50-31-25(47)21(43)23(45)28(55-31)30(48)49)5-13(16)51-26(27)8-1-2-10(36)11(37)3-8/h1-5,14-15,17-18,20-25,28-29,31-40,42-47H,6-7H2,(H,48,49)

InChIKey

MBLCMVKVVNMTFV-UHFFFAOYSA-N

Compound name

6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	803.18764	264.8
[M+Na]+	825.16958	267.3
[M-H]-	801.17308	262.4
[M+NH4]+	820.21418	266.4
[M+K]+	841.14352	265.1
[M+H-H2O]+	785.17762	262.2
[M+HCOO]-	847.17856	267.7
[M+CH3COO]-	861.19421	270.9
[M+Na-2H]-	823.15503	291.1
[M]+	802.17981	273.1
[M]-	802.18091	273.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

803.18764

264.8

[M+Na]+

825.16958

267.3

[M-H]-

801.17308

262.4

[M+NH4]+

820.21418

266.4

[M+K]+

841.14352

265.1

[M+H-H2O]+

785.17762

262.2

[M+HCOO]-

847.17856

267.7

[M+CH3COO]-

861.19421

270.9

[M+Na-2H]-

823.15503

291.1

[M]+

802.17981

273.1

[M]-

802.18091

273.1

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

Quercetin 7-glucuronoside 3-sophoroside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe