PubChemLite - Cimicifugic acid a (C21H20O11)

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)O)(C(=O)O)O)O

InChI

InChI=1S/C21H20O11/c1-31-16-9-11(2-6-14(16)23)4-7-17(25)32-18(19(26)27)21(30,20(28)29)10-12-3-5-13(22)15(24)8-12/h2-9,18,22-24,30H,10H2,1H3,(H,26,27)(H,28,29)/b7-4+/t18-,21-/m1/s1

InChIKey

LIJMMUDJSMCVDJ-ZHBFVYIWSA-N

Compound name

(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic 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]+	449.10784	194.9
[M+Na]+	471.08978	197.3
[M-H]-	447.09328	193.5
[M+NH4]+	466.13438	198.6
[M+K]+	487.06372	196.7
[M+H-H2O]+	431.09782	187.3
[M+HCOO]-	493.09876	204.8
[M+CH3COO]-	507.11441	219.4
[M+Na-2H]-	469.07523	192.0
[M]+	448.10001	196.8
[M]-	448.10111	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.10784

194.9

[M+Na]+

471.08978

197.3

[M-H]-

447.09328

193.5

[M+NH4]+

466.13438

198.6

[M+K]+

487.06372

196.7

[M+H-H2O]+

431.09782

187.3

[M+HCOO]-

493.09876

204.8

[M+CH3COO]-

507.11441

219.4

[M+Na-2H]-

469.07523

192.0

[M]+

448.10001

196.8

[M]-

448.10111

196.8

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

Cimicifugic acid a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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