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 198.4
[M+Na]+ 446.17855 200.7
[M-H]- 422.18205 201.2
[M+NH4]+ 441.22315 204.3
[M+K]+ 462.15249 199.8
[M+H-H2O]+ 406.18659 190.3
[M+HCOO]- 468.18753 204.5
[M+CH3COO]- 482.20318 220.6
[M+Na-2H]- 444.16400 194.5
[M]+ 423.18878 194.8
[M]- 423.18988 194.8
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.