PubChemLite - Cimicifugate k (C20H18O9)

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

InChI

InChI=1S/C20H18O9/c21-14-6-1-12(2-7-14)5-10-16(23)29-17(18(24)25)20(28,19(26)27)11-13-3-8-15(22)9-4-13/h1-10,17,21-22,28H,11H2,(H,24,25)(H,26,27)/b10-5+/t17-,20-/m1/s1

InChIKey

BNBCNSZOUCPLOA-HHSWOIGYSA-N

Compound name

(2R,3S)-2-hydroxy-2-[(4-hydroxyphenyl)methyl]-3-[(E)-3-(4-hydroxyphenyl)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]+	403.10238	187.3
[M+Na]+	425.08432	189.6
[M-H]-	401.08782	186.8
[M+NH4]+	420.12892	193.3
[M+K]+	441.05826	187.6
[M+H-H2O]+	385.09236	179.9
[M+HCOO]-	447.09330	198.9
[M+CH3COO]-	461.10895	210.4
[M+Na-2H]-	423.06977	185.9
[M]+	402.09455	187.0
[M]-	402.09565	187.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.10238

187.3

[M+Na]+

425.08432

189.6

[M-H]-

401.08782

186.8

[M+NH4]+

420.12892

193.3

[M+K]+

441.05826

187.6

[M+H-H2O]+

385.09236

179.9

[M+HCOO]-

447.09330

198.9

[M+CH3COO]-

461.10895

210.4

[M+Na-2H]-

423.06977

185.9

[M]+

402.09455

187.0

[M]-

402.09565

187.0

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

Cimicifugate k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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