CID 154699543

Ns00117304

Structural Information

Molecular Formula
C21H29NO8
SMILES
CCC(=O)C1(CCN(CC1)C)C2=CC(=CC=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O
InChI
InChI=1S/C21H29NO8/c1-3-14(23)21(7-9-22(2)10-8-21)12-5-4-6-13(11-12)29-20-17(26)15(24)16(25)18(30-20)19(27)28/h4-6,11,15-18,20,24-26H,3,7-10H2,1-2H3,(H,27,28)
InChIKey
DBYXYLOBEILJKX-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxy-6-[3-(1-methyl-4-propanoylpiperidin-4-yl)phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.18933 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.19661 198.2
[M+Na]+ 446.17855 205.7
[M+NH4]+ 441.22315 202.1
[M+K]+ 462.15249 202.5
[M-H]- 422.18205 199.6
[M+Na-2H]- 444.16400 199.6
[M]+ 423.18878 199.2
[M]- 423.18988 199.2
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.