PubChemLite - Chrysoeriol 7-o-(6''-malonyl-glucoside) (C25H24O14)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O

InChI

InChI=1S/C25H24O14/c1-35-16-4-10(2-3-12(16)26)15-7-14(28)21-13(27)5-11(6-17(21)38-15)37-25-24(34)23(33)22(32)18(39-25)9-36-20(31)8-19(29)30/h2-7,18,22-27,32-34H,8-9H2,1H3,(H,29,30)/t18-,22-,23+,24-,25-/m1/s1

InChIKey

PLQBKZOSLQNLOX-GOZZSVHWSA-N

Compound name

3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid

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]+	549.12388	219.2
[M+Na]+	571.10582	222.6
[M-H]-	547.10932	223.9
[M+NH4]+	566.15042	217.3
[M+K]+	587.07976	226.4
[M+H-H2O]+	531.11386	208.6
[M+HCOO]-	593.11480	225.4
[M+CH3COO]-	607.13045	245.3
[M+Na-2H]-	569.09127	248.0
[M]+	548.11605	225.4
[M]-	548.11715	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.12388

219.2

[M+Na]+

571.10582

222.6

[M-H]-

547.10932

223.9

[M+NH4]+

566.15042

217.3

[M+K]+

587.07976

226.4

[M+H-H2O]+

531.11386

208.6

[M+HCOO]-

593.11480

225.4

[M+CH3COO]-

607.13045

245.3

[M+Na-2H]-

569.09127

248.0

[M]+

548.11605

225.4

[M]-

548.11715

225.4

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

Chrysoeriol 7-o-(6''-malonyl-glucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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