CID 10002902

Cimicifugate e

Structural Information

Molecular Formula
C21H20O10
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

compound 2d structure
1
Annotation Hits

2
References

1
Patents

432.10565 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.11293 194.2
[M+Na]+ 455.09487 200.5
[M+NH4]+ 450.13947 194.2
[M+K]+ 471.06881 201.4
[M-H]- 431.09837 190.2
[M+Na-2H]- 453.08032 194.5
[M]+ 432.10510 193.1
[M]- 432.10620 193.1
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

patents stripe