PubChemLite - Cimicifugate e (C21H20O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H](C(=O)O)[C@](CC2=CC=C(C=C2)O)(C(=O)O)O)O

InChI

InChI=1S/C21H20O10/c1-30-16-10-12(4-8-15(16)23)5-9-17(24)31-18(19(25)26)21(29,20(27)28)11-13-2-6-14(22)7-3-13/h2-10,18,22-23,29H,11H2,1H3,(H,25,26)(H,27,28)/b9-5+/t18-,21-/m1/s1

InChIKey

CAIGUMKGQLGFBR-PZTMCFHLSA-N

Compound name

(2R,3S)-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-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]+	433.11293	193.2
[M+Na]+	455.09487	195.5
[M-H]-	431.09837	192.8
[M+NH4]+	450.13947	198.1
[M+K]+	471.06881	194.5
[M+H-H2O]+	415.10291	185.5
[M+HCOO]-	477.10385	204.5
[M+CH3COO]-	491.11950	217.2
[M+Na-2H]-	453.08032	191.0
[M]+	432.10510	195.0
[M]-	432.10620	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.11293

193.2

[M+Na]+

455.09487

195.5

[M-H]-

431.09837

192.8

[M+NH4]+

450.13947

198.1

[M+K]+

471.06881

194.5

[M+H-H2O]+

415.10291

185.5

[M+HCOO]-

477.10385

204.5

[M+CH3COO]-

491.11950

217.2

[M+Na-2H]-

453.08032

191.0

[M]+

432.10510

195.0

[M]-

432.10620

195.0

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

Cimicifugate e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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