PubChemLite - Ida04835 (C26H28O16)

Structural Information

Molecular Formula

SMILES

C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O

InChI

InChI=1S/C26H28O16/c27-6-15-18(34)20(36)24(42-25-21(37)17(33)13(32)7-38-25)26(40-15)41-23-19(35)16-12(31)4-9(28)5-14(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,13,15,17-18,20-21,24-34,36-37H,6-7H2

InChIKey

NKFZLEYLWAFYEH-UHFFFAOYSA-N

Compound name

3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-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]+	597.14504	232.6
[M+Na]+	619.12698	236.2
[M-H]-	595.13048	227.9
[M+NH4]+	614.17158	233.9
[M+K]+	635.10092	233.0
[M+H-H2O]+	579.13502	225.6
[M+HCOO]-	641.13596	235.9
[M+CH3COO]-	655.15161	240.0
[M+Na-2H]-	617.11243	255.5
[M]+	596.13721	241.2
[M]-	596.13831	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.14504

232.6

[M+Na]+

619.12698

236.2

[M-H]-

595.13048

227.9

[M+NH4]+

614.17158

233.9

[M+K]+

635.10092

233.0

[M+H-H2O]+

579.13502

225.6

[M+HCOO]-

641.13596

235.9

[M+CH3COO]-

655.15161

240.0

[M+Na-2H]-

617.11243

255.5

[M]+

596.13721

241.2

[M]-

596.13831

241.2

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

Ida04835

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe