PubChemLite - 2''-o-galloylquercitrin (C28H24O15)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O

InChI

InChI=1S/C28H24O15/c1-9-20(35)23(38)26(42-27(39)11-5-16(33)21(36)17(34)6-11)28(40-9)43-25-22(37)19-15(32)7-12(29)8-18(19)41-24(25)10-2-3-13(30)14(31)4-10/h2-9,20,23,26,28-36,38H,1H3/t9-,20-,23+,26+,28-/m0/s1

InChIKey

KTTNFIOZYNBKEY-YIOJSCHVSA-N

Compound name

[(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate

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]+	601.11878	233.4
[M+Na]+	623.10072	239.6
[M-H]-	599.10422	231.7
[M+NH4]+	618.14532	236.1
[M+K]+	639.07466	232.4
[M+H-H2O]+	583.10876	223.4
[M+HCOO]-	645.10970	238.1
[M+CH3COO]-	659.12535	242.1
[M+Na-2H]-	621.08617	256.0
[M]+	600.11095	249.1
[M]-	600.11205	249.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.11878

233.4

[M+Na]+

623.10072

239.6

[M-H]-

599.10422

231.7

[M+NH4]+

618.14532

236.1

[M+K]+

639.07466

232.4

[M+H-H2O]+

583.10876

223.4

[M+HCOO]-

645.10970

238.1

[M+CH3COO]-

659.12535

242.1

[M+Na-2H]-

621.08617

256.0

[M]+

600.11095

249.1

[M]-

600.11205

249.1

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

2''-o-galloylquercitrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe