PubChemLite - 1-o-e-cinnamoyl-(6-arabinosylglucose) (C20H26O11)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/C=C/C(=O)OC2C(C(C(C(O2)COC3C(C(C(O3)CO)O)O)O)O)O

InChI

InChI=1S/C20H26O11/c21-8-11-14(23)17(26)19(29-11)28-9-12-15(24)16(25)18(27)20(30-12)31-13(22)7-6-10-4-2-1-3-5-10/h1-7,11-12,14-21,23-27H,8-9H2/b7-6+

InChIKey

XEEBIXBFIAEQFZ-VOTSOKGWSA-N

Compound name

[6-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-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]+	443.15480	197.9
[M+Na]+	465.13674	199.8
[M-H]-	441.14024	200.7
[M+NH4]+	460.18134	201.6
[M+K]+	481.11068	199.8
[M+H-H2O]+	425.14478	190.9
[M+HCOO]-	487.14572	205.2
[M+CH3COO]-	501.16137	218.2
[M+Na-2H]-	463.12219	193.1
[M]+	442.14697	197.5
[M]-	442.14807	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.15480

197.9

[M+Na]+

465.13674

199.8

[M-H]-

441.14024

200.7

[M+NH4]+

460.18134

201.6

[M+K]+

481.11068

199.8

[M+H-H2O]+

425.14478

190.9

[M+HCOO]-

487.14572

205.2

[M+CH3COO]-

501.16137

218.2

[M+Na-2H]-

463.12219

193.1

[M]+

442.14697

197.5

[M]-

442.14807

197.5

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

1-o-e-cinnamoyl-(6-arabinosylglucose)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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