[3,4,5-trihydroxy-6-[[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate (C22H22O12)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H22O12/c23-12-4-1-10(2-5-12)3-6-16(26)32-9-15-18(28)19(29)20(30)22(33-15)34-21(31)11-7-13(24)17(27)14(25)8-11/h1-8,15,18-20,22-25,27-30H,9H2/b6-3+

InChIKey

LWOXGQKLDYQLMZ-ZZXKWVIFSA-N

Compound name

[3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-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]+	479.118376	204.6
[M+Na]+	501.100318	207.4
[M-H]-	477.103824	206.1
[M+NH4]+	496.144923	205.5
[M+K]+	517.074258	207.3
[M+H-H2O]+	461.108360	195.5
[M+HCOO]-	523.109301	211.9
[M+CH3COO]-	537.124951	225.9
[M+Na-2H]-	499.085766	199.7
[M]+	478.11055142	204.8
[M]-	478.11164858	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.118376

204.6

[M+Na]+

501.100318

207.4

[M-H]-

477.103824

206.1

[M+NH4]+

496.144923

205.5

[M+K]+

517.074258

207.3

[M+H-H2O]+

461.108360

195.5

[M+HCOO]-

523.109301

211.9

[M+CH3COO]-

537.124951

225.9

[M+Na-2H]-

499.085766

199.7

[M]+

478.11055142

204.8

[M]-

478.11164858

204.8

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-[[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe