PubChemLite - Neobignonoside (C28H24O13)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O

InChI

InChI=1S/C28H24O13/c29-14-4-1-12(2-5-14)27(37)38-11-22-24(34)25(35)26(36)28(41-22)39-15-8-18(32)23-19(33)10-20(40-21(23)9-15)13-3-6-16(30)17(31)7-13/h1-10,22,24-26,28-32,34-36H,11H2

InChIKey

YGPSUFGQACOQSG-UHFFFAOYSA-N

Compound name

[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate

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]+	569.12898	228.9
[M+Na]+	591.11092	232.7
[M-H]-	567.11442	235.8
[M+NH4]+	586.15552	225.4
[M+K]+	607.08486	235.0
[M+H-H2O]+	551.11896	217.0
[M+HCOO]-	613.11990	234.2
[M+CH3COO]-	627.13555	247.7
[M+Na-2H]-	589.09637	252.5
[M]+	568.12115	232.0
[M]-	568.12225	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.12898

228.9

[M+Na]+

591.11092

232.7

[M-H]-

567.11442

235.8

[M+NH4]+

586.15552

225.4

[M+K]+

607.08486

235.0

[M+H-H2O]+

551.11896

217.0

[M+HCOO]-

613.11990

234.2

[M+CH3COO]-

627.13555

247.7

[M+Na-2H]-

589.09637

252.5

[M]+

568.12115

232.0

[M]-

568.12225

232.0

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

Neobignonoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe