CID 3036236

Chembl3544861

Structural Information

Molecular Formula
C24H28O8
SMILES
CC/C(=C(/CC)\C1=CC=C(C=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)/C3=CC=C(C=C3)O
InChI
InChI=1S/C24H28O8/c1-3-17(13-5-9-15(25)10-6-13)18(4-2)14-7-11-16(12-8-14)31-24-21(28)19(26)20(27)22(32-24)23(29)30/h5-12,19-22,24-28H,3-4H2,1-2H3,(H,29,30)/b18-17+/t19-,20-,21+,22-,24?/m0/s1
InChIKey
LJMPVHCKUXKZAV-YTXXKCOASA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.1784 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.18568 205.6
[M+Na]+ 467.16762 214.4
[M+NH4]+ 462.21222 208.0
[M+K]+ 483.14156 212.3
[M-H]- 443.17112 207.6
[M+Na-2H]- 465.15307 206.5
[M]+ 444.17785 206.9
[M]- 444.17895 206.9
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.