PubChemLite - Methyl 3-(3,4-dihydroxyphenyl)-2-[(z)-3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxypropanoate (C25H28O13)

Structural Information

Molecular Formula

SMILES

COC(=O)C(CC1=CC(=C(C=C1)O)O)OC(=O)/C=C\C2=CC(=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O

InChI

InChI=1S/C25H28O13/c1-35-24(34)18(10-13-3-5-14(27)16(29)8-13)36-20(30)7-4-12-2-6-15(28)17(9-12)37-25-23(33)22(32)21(31)19(11-26)38-25/h2-9,18-19,21-23,25-29,31-33H,10-11H2,1H3/b7-4-

InChIKey

FTNAQWBISUHBPD-DAXSKMNVSA-N

Compound name

methyl 3-(3,4-dihydroxyphenyl)-2-[(Z)-3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxypropanoate

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]+	537.16028	217.9
[M+Na]+	559.14222	218.5
[M-H]-	535.14572	218.7
[M+NH4]+	554.18682	216.1
[M+K]+	575.11616	219.9
[M+H-H2O]+	519.15026	208.2
[M+HCOO]-	581.15120	223.3
[M+CH3COO]-	595.16685	238.1
[M+Na-2H]-	557.12767	211.0
[M]+	536.15245	219.8
[M]-	536.15355	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.16028

217.9

[M+Na]+

559.14222

218.5

[M-H]-

535.14572

218.7

[M+NH4]+

554.18682

216.1

[M+K]+

575.11616

219.9

[M+H-H2O]+

519.15026

208.2

[M+HCOO]-

581.15120

223.3

[M+CH3COO]-

595.16685

238.1

[M+Na-2H]-

557.12767

211.0

[M]+

536.15245

219.8

[M]-

536.15355

219.8

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

Methyl 3-(3,4-dihydroxyphenyl)-2-[(z)-3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxypropanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe