PubChemLite - Cis-p-coumaric acid 4-[apiosyl-(1->2)-glucoside] (C20H26O12)

Structural Information

Molecular Formula

SMILES

C1C(C(C(O1)OC2C(C(C(OC2OC3=CC=C(C=C3)/C=C/C(=O)O)CO)O)O)O)(CO)O

InChI

InChI=1S/C20H26O12/c21-7-12-14(25)15(26)16(32-19-17(27)20(28,8-22)9-29-19)18(31-12)30-11-4-1-10(2-5-11)3-6-13(23)24/h1-6,12,14-19,21-22,25-28H,7-9H2,(H,23,24)/b6-3+

InChIKey

DAVWDWCHQLSZAZ-ZZXKWVIFSA-N

Compound name

(E)-3-[4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic 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]+	459.14971	198.9
[M+Na]+	481.13165	201.0
[M-H]-	457.13515	200.5
[M+NH4]+	476.17625	203.2
[M+K]+	497.10559	201.6
[M+H-H2O]+	441.13969	193.1
[M+HCOO]-	503.14063	204.8
[M+CH3COO]-	517.15628	219.4
[M+Na-2H]-	479.11710	196.0
[M]+	458.14188	199.0
[M]-	458.14298	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.14971

198.9

[M+Na]+

481.13165

201.0

[M-H]-

457.13515

200.5

[M+NH4]+

476.17625

203.2

[M+K]+

497.10559

201.6

[M+H-H2O]+

441.13969

193.1

[M+HCOO]-

503.14063

204.8

[M+CH3COO]-

517.15628

219.4

[M+Na-2H]-

479.11710

196.0

[M]+

458.14188

199.0

[M]-

458.14298

199.0

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

Cis-p-coumaric acid 4-[apiosyl-(1->2)-glucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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