PubChemLite - 108907-46-6 (C24H20O8)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)/C=C/C4=CC=CC=C4

InChI

InChI=1S/C24H20O8/c25-15-10-17(26)16-12-21(31-22(29)7-6-13-4-2-1-3-5-13)24(32-20(16)11-15)14-8-18(27)23(30)19(28)9-14/h1-11,21,24-28,30H,12H2/b7-6+/t21-,24-/m1/s1

InChIKey

GQGIIUWXMCBYIJ-UMMIVNDFSA-N

Compound name

[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] (E)-3-phenylprop-2-enoate

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]+	437.12308	201.0
[M+Na]+	459.10502	206.7
[M-H]-	435.10852	206.2
[M+NH4]+	454.14962	206.3
[M+K]+	475.07896	203.3
[M+H-H2O]+	419.11306	191.7
[M+HCOO]-	481.11400	212.0
[M+CH3COO]-	495.12965	221.2
[M+Na-2H]-	457.09047	200.5
[M]+	436.11525	200.6
[M]-	436.11635	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.12308

201.0

[M+Na]+

459.10502

206.7

[M-H]-

435.10852

206.2

[M+NH4]+

454.14962

206.3

[M+K]+

475.07896

203.3

[M+H-H2O]+

419.11306

191.7

[M+HCOO]-

481.11400

212.0

[M+CH3COO]-

495.12965

221.2

[M+Na-2H]-

457.09047

200.5

[M]+

436.11525

200.6

[M]-

436.11635

200.6

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

108907-46-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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