PubChemLite - Flavonol base + 3o, o-hex, o-hex+c6h9o4 (C33H38O20)

Structural Information

Molecular Formula

SMILES

CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O

InChI

InChI=1S/C33H38O20/c1-33(47,8-19(37)38)9-20(39)48-11-18-23(41)26(44)28(46)32(52-18)53-30-24(42)21-15(36)6-14(49-31-27(45)25(43)22(40)17(10-34)51-31)7-16(21)50-29(30)12-2-4-13(35)5-3-12/h2-7,17-18,22-23,25-28,31-32,34-36,40-41,43-47H,8-11H2,1H3,(H,37,38)

InChIKey

KNBPTHQAIKQFMM-UHFFFAOYSA-N

Compound name

3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methoxy]pentanoic 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]+	755.20288	257.3
[M+Na]+	777.18482	259.8
[M-H]-	753.18832	255.7
[M+NH4]+	772.22942	258.7
[M+K]+	793.15876	254.8
[M+H-H2O]+	737.19286	249.4
[M+HCOO]-	799.19380	260.2
[M+CH3COO]-	813.20945	263.7
[M+Na-2H]-	775.17027	281.3
[M]+	754.19505	267.1
[M]-	754.19615	267.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

755.20288

257.3

[M+Na]+

777.18482

259.8

[M-H]-

753.18832

255.7

[M+NH4]+

772.22942

258.7

[M+K]+

793.15876

254.8

[M+H-H2O]+

737.19286

249.4

[M+HCOO]-

799.19380

260.2

[M+CH3COO]-

813.20945

263.7

[M+Na-2H]-

775.17027

281.3

[M]+

754.19505

267.1

[M]-

754.19615

267.1

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

Flavonol base + 3o, o-hex, o-hex+c6h9o4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe