PubChemLite - Rfa91395 (C23H26O12)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=CC(=C1)CC=C)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O

InChI

InChI=1S/C23H26O12/c1-3-4-10-5-14(32-2)18(27)15(6-10)34-23-21(30)20(29)19(28)16(35-23)9-33-22(31)11-7-12(24)17(26)13(25)8-11/h3,5-8,16,19-21,23-30H,1,4,9H2,2H3

InChIKey

LFQREKVEOMIWQF-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-(2-hydroxy-3-methoxy-5-prop-2-enylphenoxy)oxan-2-yl]methyl 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]+	495.14971	210.7
[M+Na]+	517.13165	214.5
[M-H]-	493.13515	212.6
[M+NH4]+	512.17625	211.5
[M+K]+	533.10559	214.6
[M+H-H2O]+	477.13969	201.4
[M+HCOO]-	539.14063	218.3
[M+CH3COO]-	553.15628	232.5
[M+Na-2H]-	515.11710	205.1
[M]+	494.14188	213.5
[M]-	494.14298	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.14971

210.7

[M+Na]+

517.13165

214.5

[M-H]-

493.13515

212.6

[M+NH4]+

512.17625

211.5

[M+K]+

533.10559

214.6

[M+H-H2O]+

477.13969

201.4

[M+HCOO]-

539.14063

218.3

[M+CH3COO]-

553.15628

232.5

[M+Na-2H]-

515.11710

205.1

[M]+

494.14188

213.5

[M]-

494.14298

213.5

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

Rfa91395

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe