PubChemLite - 5,7-dihydroxy-2-{1,2,3,9-tetrahydroxy-8-oxobenzo[7]annulen-6-yl}-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate (C27H20O13)

Structural Information

Molecular Formula

SMILES

C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=CC(=C(C(=C4C(=O)C(=C3)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O

InChI

InChI=1S/C27H20O13/c28-12-6-14(29)13-8-20(40-27(38)11-4-15(30)22(34)16(31)5-11)26(39-19(13)7-12)10-1-9-2-18(33)24(36)25(37)21(9)23(35)17(32)3-10/h1-7,20,26,28-31,33-34,36-37H,8H2,(H,32,35)

InChIKey

CMGRMMSVGCHWOK-UHFFFAOYSA-N

Compound name

[5,7-dihydroxy-2-(2,3,4,6-tetrahydroxy-5-oxobenzo[7]annulen-8-yl)-3,4-dihydro-2H-chromen-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]+	553.09768	218.0
[M+Na]+	575.07962	219.0
[M-H]-	551.08312	213.0
[M+NH4]+	570.12422	217.4
[M+K]+	591.05356	202.7
[M+H-H2O]+	535.08766	201.7
[M+HCOO]-	597.08860	219.7
[M+CH3COO]-	611.10425	224.0
[M+Na-2H]-	573.06507	234.6
[M]+	552.08985	230.7
[M]-	552.09095	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.09768

218.0

[M+Na]+

575.07962

219.0

[M-H]-

551.08312

213.0

[M+NH4]+

570.12422

217.4

[M+K]+

591.05356

202.7

[M+H-H2O]+

535.08766

201.7

[M+HCOO]-

597.08860

219.7

[M+CH3COO]-

611.10425

224.0

[M+Na-2H]-

573.06507

234.6

[M]+

552.08985

230.7

[M]-

552.09095

230.7

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

5,7-dihydroxy-2-{1,2,3,9-tetrahydroxy-8-oxobenzo[7]annulen-6-yl}-3,4-dihydro-2h-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe