PubChemLite - Chembl475065 (C28H30O13)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)OC)O

InChI

InChI=1S/C28H30O13/c1-37-19-11-16(12-20(38-2)25(19)33)6-9-24(32)41-22-14-28(36,27(35)39-3)13-21(26(22)34)40-23(31)8-5-15-4-7-17(29)18(30)10-15/h4-12,21-22,26,29-30,33-34,36H,13-14H2,1-3H3/b8-5+,9-6+/t21-,22-,26+,28-/m1/s1

InChIKey

QXOKQINPRTYYQK-PIHNLQSFSA-N

Compound name

methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate

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]+	575.17592	224.8
[M+Na]+	597.15786	226.6
[M-H]-	573.16136	227.2
[M+NH4]+	592.20246	226.2
[M+K]+	613.13180	227.5
[M+H-H2O]+	557.16590	216.0
[M+HCOO]-	619.16684	233.4
[M+CH3COO]-	633.18249	246.0
[M+Na-2H]-	595.14331	218.9
[M]+	574.16809	229.5
[M]-	574.16919	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.17592

224.8

[M+Na]+

597.15786

226.6

[M-H]-

573.16136

227.2

[M+NH4]+

592.20246

226.2

[M+K]+

613.13180

227.5

[M+H-H2O]+

557.16590

216.0

[M+HCOO]-

619.16684

233.4

[M+CH3COO]-

633.18249

246.0

[M+Na-2H]-

595.14331

218.9

[M]+

574.16809

229.5

[M]-

574.16919

229.5

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

Chembl475065

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe