PubChemLite - 4h-1-benzopyran-4-one, 5,7-dihydroxy-2-[4-hydroxy-3-[(6-methyl-b-d-glucopyranuronosyl)oxy]phenyl]- (C22H20O12)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC2=C(C=CC(=C2)C3=CC(=O)C4=C(C=C(C=C4O3)O)O)O)O)O)O

InChI

InChI=1S/C22H20O12/c1-31-21(30)20-18(28)17(27)19(29)22(34-20)33-14-4-8(2-3-10(14)24)13-7-12(26)16-11(25)5-9(23)6-15(16)32-13/h2-7,17-20,22-25,27-29H,1H3/t17-,18-,19+,20-,22?/m0/s1

InChIKey

YJPDUFUDVOEGKU-QAKXDBDYSA-N

Compound name

methyl (2S,3S,4S,5R)-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate

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]+	477.10278	205.5
[M+Na]+	499.08472	211.6
[M-H]-	475.08822	210.9
[M+NH4]+	494.12932	207.2
[M+K]+	515.05866	213.3
[M+H-H2O]+	459.09276	195.8
[M+HCOO]-	521.09370	213.4
[M+CH3COO]-	535.10935	230.8
[M+Na-2H]-	497.07017	204.3
[M]+	476.09495	209.4
[M]-	476.09605	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.10278

205.5

[M+Na]+

499.08472

211.6

[M-H]-

475.08822

210.9

[M+NH4]+

494.12932

207.2

[M+K]+

515.05866

213.3

[M+H-H2O]+

459.09276

195.8

[M+HCOO]-

521.09370

213.4

[M+CH3COO]-

535.10935

230.8

[M+Na-2H]-

497.07017

204.3

[M]+

476.09495

209.4

[M]-

476.09605

209.4

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

4h-1-benzopyran-4-one, 5,7-dihydroxy-2-[4-hydroxy-3-[(6-methyl-b-d-glucopyranuronosyl)oxy]phenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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