PubChemLite - Schizotenuin f (C28H24O12)

Structural Information

Molecular Formula

SMILES

COC(=O)/C(=C/C1=CC(=C(C=C1)O)O)/OC2=C(C=C(C=C2)/C=C/C(=O)OC(CC3=CC(=C(C=C3)O)O)C(=O)O)O

InChI

InChI=1S/C28H24O12/c1-38-28(37)25(14-17-3-7-19(30)21(32)12-17)39-23-8-4-15(10-22(23)33)5-9-26(34)40-24(27(35)36)13-16-2-6-18(29)20(31)11-16/h2-12,14,24,29-33H,13H2,1H3,(H,35,36)/b9-5+,25-14-

InChIKey

JRSJLGASDWZQGF-ILWOKKNDSA-N

Compound name

3-(3,4-dihydroxyphenyl)-2-[(E)-3-[4-[(Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxypropanoic 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]+	553.13408	221.4
[M+Na]+	575.11602	222.3
[M-H]-	551.11952	223.0
[M+NH4]+	570.16062	220.3
[M+K]+	591.08996	221.9
[M+H-H2O]+	535.12406	211.3
[M+HCOO]-	597.12500	230.8
[M+CH3COO]-	611.14065	240.6
[M+Na-2H]-	573.10147	214.2
[M]+	552.12625	224.2
[M]-	552.12735	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.13408

221.4

[M+Na]+

575.11602

222.3

[M-H]-

551.11952

223.0

[M+NH4]+

570.16062

220.3

[M+K]+

591.08996

221.9

[M+H-H2O]+

535.12406

211.3

[M+HCOO]-

597.12500

230.8

[M+CH3COO]-

611.14065

240.6

[M+Na-2H]-

573.10147

214.2

[M]+

552.12625

224.2

[M]-

552.12735

224.2

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

Schizotenuin f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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