CID 71579642

Chembl2347640

Structural Information

Molecular Formula
C21H29NO5
SMILES
C1CCN(CC1)C(=O)/C=C/CCCC[C@@H]([C@@H](C2=CC3=C(C=C2)OCO3)O)O
InChI
InChI=1S/C21H29NO5/c23-17(21(25)16-10-11-18-19(14-16)27-15-26-18)8-4-1-2-5-9-20(24)22-12-6-3-7-13-22/h5,9-11,14,17,21,23,25H,1-4,6-8,12-13,15H2/b9-5+/t17-,21+/m0/s1
InChIKey
UEJKTNXAIXCFSD-NAFZGJECSA-N
Compound name
(E,8S,9R)-9-(1,3-benzodioxol-5-yl)-8,9-dihydroxy-1-piperidin-1-ylnon-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.20456 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.21184 193.0
[M+Na]+ 398.19378 193.1
[M-H]- 374.19728 195.4
[M+NH4]+ 393.23838 201.2
[M+K]+ 414.16772 191.3
[M+H-H2O]+ 358.20182 184.9
[M+HCOO]- 420.20276 201.8
[M+CH3COO]- 434.21841 211.5
[M+Na-2H]- 396.17923 190.2
[M]+ 375.20401 190.4
[M]- 375.20511 190.4
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.