PubChemLite - 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]+	419.09728	190.5
[M+Na]+	441.07922	196.4
[M+NH4]+	436.12382	190.3
[M+K]+	457.05316	197.9
[M-H]-	417.08272	186.0
[M+Na-2H]-	439.06467	190.4
[M]+	418.08945	189.2
[M]-	418.09055	189.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.09728

190.5

[M+Na]+

441.07922

196.4

[M+NH4]+

436.12382

190.3

[M+K]+

457.05316

197.9

[M-H]-

417.08272

186.0

[M+Na-2H]-

439.06467

190.4

[M]+

418.08945

189.2

[M]-

418.09055

189.2

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

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