Cimicifugate j (C22H22O11)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H](C(=O)O)[C@](CC2=CC=C(C=C2)O)(C(=O)O)O

InChI

InChI=1S/C22H22O11/c1-31-15-9-13(10-16(32-2)18(15)25)5-8-17(24)33-19(20(26)27)22(30,21(28)29)11-12-3-6-14(23)7-4-12/h3-10,19,23,25,30H,11H2,1-2H3,(H,26,27)(H,28,29)/b8-5+/t19-,22-/m1/s1

InChIKey

BTQPTWPZTSYUPW-AHKCGJDQSA-N

Compound name

(2R,3S)-2-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)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]+	463.123476	198.8
[M+Na]+	485.105418	201.2
[M-H]-	461.108924	198.6
[M+NH4]+	480.150023	202.7
[M+K]+	501.079358	201.2
[M+H-H2O]+	445.113460	190.9
[M+HCOO]-	507.114401	209.9
[M+CH3COO]-	521.130051	224.0
[M+Na-2H]-	483.090866	196.0
[M]+	462.11565142	202.9
[M]-	462.11674858	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.123476

198.8

[M+Na]+

485.105418

201.2

[M-H]-

461.108924

198.6

[M+NH4]+

480.150023

202.7

[M+K]+

501.079358

201.2

[M+H-H2O]+

445.113460

190.9

[M+HCOO]-

507.114401

209.9

[M+CH3COO]-

521.130051

224.0

[M+Na-2H]-

483.090866

196.0

[M]+

462.11565142

202.9

[M]-

462.11674858

202.9

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

Cimicifugate j

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe