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
2
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]+ 424.196606 198.4
[M+Na]+ 446.178548 200.7
[M-H]- 422.182054 201.2
[M+NH4]+ 441.223153 204.3
[M+K]+ 462.152488 199.8
[M+H-H2O]+ 406.186590 190.3
[M+HCOO]- 468.187531 204.5
[M+CH3COO]- 482.203181 220.6
[M+Na-2H]- 444.163996 194.5
[M]+ 423.18878142 194.8
[M]- 423.18987858 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.