Cimicifugate d (C20H18O10)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C[C@@]([C@@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)(C(=O)O)O)O

InChI

InChI=1S/C20H18O10/c21-13-5-1-12(2-6-13)10-20(29,19(27)28)17(18(25)26)30-16(24)8-4-11-3-7-14(22)15(23)9-11/h1-9,17,21-23,29H,10H2,(H,25,26)(H,27,28)/b8-4+/t17-,20-/m1/s1

InChIKey

MTGTYFYLZVUKQG-ZUVWSUMTSA-N

Compound name

(2R,3S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic 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]+	419.097276	189.2
[M+Na]+	441.079218	191.5
[M-H]-	417.082724	187.6
[M+NH4]+	436.123823	194.0
[M+K]+	457.053158	190.0
[M+H-H2O]+	401.087260	181.9
[M+HCOO]-	463.088201	199.3
[M+CH3COO]-	477.103851	212.5
[M+Na-2H]-	439.064666	187.0
[M]+	418.08945142	188.9
[M]-	418.09054858	188.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.097276

189.2

[M+Na]+

441.079218

191.5

[M-H]-

417.082724

187.6

[M+NH4]+

436.123823

194.0

[M+K]+

457.053158

190.0

[M+H-H2O]+

401.087260

181.9

[M+HCOO]-

463.088201

199.3

[M+CH3COO]-

477.103851

212.5

[M+Na-2H]-

439.064666

187.0

[M]+

418.08945142

188.9

[M]-

418.09054858

188.9

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

Cimicifugate d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe