CID 21151201

(2s,3s,4s,5r,6r)-3,4,6-trihydroxy-5-[4-[(e)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenoxy]oxane-2-carboxylic acid

Structural Information

Molecular Formula
C24H28O8
SMILES
CC/C(=C(/CC)\C1=CC=C(C=C1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)C(=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)31-22-20(27)19(26)21(23(28)29)32-24(22)30/h5-12,19-22,24-27,30H,3-4H2,1-2H3,(H,28,29)/b18-17+/t19-,20-,21-,22+,24+/m0/s1
InChIKey
JPVMETTZMIHULZ-HMXYYYHASA-N
Compound name
(2S,3S,4S,5R,6R)-3,4,6-trihydroxy-5-[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]+ 445.185676 204.8
[M+Na]+ 467.167618 206.8
[M-H]- 443.171124 208.0
[M+NH4]+ 462.212223 208.4
[M+K]+ 483.141558 204.8
[M+H-H2O]+ 427.175660 196.1
[M+HCOO]- 489.176601 212.9
[M+CH3COO]- 503.192251 224.3
[M+Na-2H]- 465.153066 198.8
[M]+ 444.17785142 202.7
[M]- 444.17894858 202.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.