PubChemLite - [4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (z)-3-(3,4-dihydroxyphenyl)prop-2-enoate (C28H34O15)

Structural Information

Molecular Formula

SMILES

C1C(C(C(O1)OC2C(C(OC(C2OC(=O)/C=C\C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)(CO)O

InChI

InChI=1S/C28H34O15/c29-11-20-23(42-21(35)6-3-14-1-4-16(31)18(33)9-14)24(43-27-25(37)28(38,12-30)13-40-27)22(36)26(41-20)39-8-7-15-2-5-17(32)19(34)10-15/h1-6,9-10,20,22-27,29-34,36-38H,7-8,11-13H2/b6-3-

InChIKey

MOOYCEWTRITIQB-UTCJRWHESA-N

Compound name

[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (Z)-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]+	611.19704	231.9
[M+Na]+	633.17898	235.7
[M-H]-	609.18248	229.3
[M+NH4]+	628.22358	233.3
[M+K]+	649.15292	233.5
[M+H-H2O]+	593.18702	220.1
[M+HCOO]-	655.18796	235.2
[M+CH3COO]-	669.20361	248.8
[M+Na-2H]-	631.16443	250.9
[M]+	610.18921	237.7
[M]-	610.19031	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.19704

231.9

[M+Na]+

633.17898

235.7

[M-H]-

609.18248

229.3

[M+NH4]+

628.22358

233.3

[M+K]+

649.15292

233.5

[M+H-H2O]+

593.18702

220.1

[M+HCOO]-

655.18796

235.2

[M+CH3COO]-

669.20361

248.8

[M+Na-2H]-

631.16443

250.9

[M]+

610.18921

237.7

[M]-

610.19031

237.7

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

[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (z)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe