PubChemLite - Dtxsid80990470 (C27H28O14)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(=O)C(OC2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)C)O)O)O)O

InChI

InChI=1S/C27H28O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19,22-29,31-32,34-37H,1-2H3

InChIKey

GKLSYIMLZDYQBJ-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[4-hydroxy-6-methyl-5-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]chromen-4-one

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]+	577.15518	232.0
[M+Na]+	599.13712	236.5
[M-H]-	575.14062	228.0
[M+NH4]+	594.18172	233.7
[M+K]+	615.11106	231.5
[M+H-H2O]+	559.14516	224.9
[M+HCOO]-	621.14610	235.8
[M+CH3COO]-	635.16175	239.9
[M+Na-2H]-	597.12257	255.7
[M]+	576.14735	242.9
[M]-	576.14845	242.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.15518

232.0

[M+Na]+

599.13712

236.5

[M-H]-

575.14062

228.0

[M+NH4]+

594.18172

233.7

[M+K]+

615.11106

231.5

[M+H-H2O]+

559.14516

224.9

[M+HCOO]-

621.14610

235.8

[M+CH3COO]-

635.16175

239.9

[M+Na-2H]-

597.12257

255.7

[M]+

576.14735

242.9

[M]-

576.14845

242.9

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

Dtxsid80990470

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe