CID 470417

Acetyl 8-oxotetrahydrothalifendine

Structural Information

Molecular Formula
C21H19NO6
SMILES
CC(=O)OC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2=O)OCO5)C=C1)OC
InChI
InChI=1S/C21H19NO6/c1-11(23)28-16-4-3-13-7-15-14-9-18-17(26-10-27-18)8-12(14)5-6-22(15)21(24)19(13)20(16)25-2/h3-4,8-9,15H,5-7,10H2,1-2H3
InChIKey
DMUHZKPEYXYPKA-UHFFFAOYSA-N
Compound name
(16-methoxy-14-oxo-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-17-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.12125 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.12853 185.0
[M+Na]+ 404.11047 192.9
[M-H]- 380.11397 191.7
[M+NH4]+ 399.15507 198.2
[M+K]+ 420.08441 191.5
[M+H-H2O]+ 364.11851 176.8
[M+HCOO]- 426.11945 196.0
[M+CH3COO]- 440.13510 194.9
[M+Na-2H]- 402.09592 187.8
[M]+ 381.12070 189.1
[M]- 381.12180 189.1
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.