PubChemLite - [3,4,5-trihydroxy-6-[[(z)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate (C22H22O11)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/C=C\C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O

InChI

InChI=1S/C22H22O11/c23-13-8-12(9-14(24)17(13)26)21(30)33-22-20(29)19(28)18(27)15(32-22)10-31-16(25)7-6-11-4-2-1-3-5-11/h1-9,15,18-20,22-24,26-29H,10H2/b7-6-

InChIKey

REBRERQNUHGTMS-SREVYHEPSA-N

Compound name

[3,4,5-trihydroxy-6-[[(Z)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate

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]+	463.12348	202.2
[M+Na]+	485.10542	205.1
[M-H]-	461.10892	204.7
[M+NH4]+	480.15002	204.3
[M+K]+	501.07936	204.4
[M+H-H2O]+	445.11346	193.0
[M+HCOO]-	507.11440	211.0
[M+CH3COO]-	521.13005	223.1
[M+Na-2H]-	483.09087	198.1
[M]+	462.11565	202.2
[M]-	462.11675	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.12348

202.2

[M+Na]+

485.10542

205.1

[M-H]-

461.10892

204.7

[M+NH4]+

480.15002

204.3

[M+K]+

501.07936

204.4

[M+H-H2O]+

445.11346

193.0

[M+HCOO]-

507.11440

211.0

[M+CH3COO]-

521.13005

223.1

[M+Na-2H]-

483.09087

198.1

[M]+

462.11565

202.2

[M]-

462.11675

202.2

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

[3,4,5-trihydroxy-6-[[(z)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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