PubChemLite - [3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (C22H24O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1COC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC3C(C(C(C(O3)CO)O)O)O

InChI

InChI=1S/C22H24O11/c23-9-17-19(28)20(29)21(30)22(33-17)32-16-5-2-12(8-15(16)26)10-31-18(27)6-3-11-1-4-13(24)14(25)7-11/h1-8,17,19-26,28-30H,9-10H2/b6-3+

InChIKey

VTHLSAOVZTYBRV-ZZXKWVIFSA-N

Compound name

[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-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]+	465.13915	204.2
[M+Na]+	487.12109	207.4
[M-H]-	463.12459	205.6
[M+NH4]+	482.16569	205.9
[M+K]+	503.09503	206.1
[M+H-H2O]+	447.12913	195.0
[M+HCOO]-	509.13007	212.1
[M+CH3COO]-	523.14572	223.1
[M+Na-2H]-	485.10654	200.0
[M]+	464.13132	204.3
[M]-	464.13242	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.13915

204.2

[M+Na]+

487.12109

207.4

[M-H]-

463.12459

205.6

[M+NH4]+

482.16569

205.9

[M+K]+

503.09503

206.1

[M+H-H2O]+

447.12913

195.0

[M+HCOO]-

509.13007

212.1

[M+CH3COO]-

523.14572

223.1

[M+Na-2H]-

485.10654

200.0

[M]+

464.13132

204.3

[M]-

464.13242

204.3

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

[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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