PubChemLite - 76343-90-3 (C28H24O15)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O

InChI

InChI=1S/C28H24O15/c29-9-18-21(36)23(38)26(42-27(39)11-5-15(33)20(35)16(34)6-11)28(41-18)43-25-22(37)19-14(32)7-13(31)8-17(19)40-24(25)10-1-3-12(30)4-2-10/h1-8,18,21,23,26,28-36,38H,9H2/t18-,21-,23+,26-,28+/m1/s1

InChIKey

UWIQWJHBYRTKAL-KQOASZHBSA-N

Compound name

[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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	233.3
[M+Na]+	623.10072	239.1
[M-H]-	599.10422	231.3
[M+NH4]+	618.14532	235.8
[M+K]+	639.07466	232.3
[M+H-H2O]+	583.10876	222.7
[M+HCOO]-	645.10970	237.7
[M+CH3COO]-	659.12535	241.8
[M+Na-2H]-	621.08617	255.3
[M]+	600.11095	248.4
[M]-	600.11205	248.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.11878

233.3

[M+Na]+

623.10072

239.1

[M-H]-

599.10422

231.3

[M+NH4]+

618.14532

235.8

[M+K]+

639.07466

232.3

[M+H-H2O]+

583.10876

222.7

[M+HCOO]-

645.10970

237.7

[M+CH3COO]-

659.12535

241.8

[M+Na-2H]-

621.08617

255.3

[M]+

600.11095

248.4

[M]-

600.11205

248.4

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

76343-90-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe