CID 46209911

Cimicifugate j

Structural Information

Molecular Formula
C22H22O11
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

compound 2d structure
1
Annotation Hits

1
References

0
Patents

462.1162 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.12348 200.3
[M+Na]+ 485.10542 206.2
[M+NH4]+ 480.15002 199.5
[M+K]+ 501.07936 207.7
[M-H]- 461.10892 195.8
[M+Na-2H]- 483.09087 199.8
[M]+ 462.11565 199.0
[M]- 462.11675 199.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.