CID 470416

8-oxotetrahydrothalifendine

Structural Information

Molecular Formula
C19H17NO5
SMILES
COC1=C(C=CC2=C1C(=O)N3CCC4=CC5=C(C=C4C3C2)OCO5)O
InChI
InChI=1S/C19H17NO5/c1-23-18-14(21)3-2-11-6-13-12-8-16-15(24-9-25-16)7-10(12)4-5-20(13)19(22)17(11)18/h2-3,7-8,13,21H,4-6,9H2,1H3
InChIKey
XSILRSUKELEZIF-UHFFFAOYSA-N
Compound name
17-hydroxy-16-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

339.1107 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.11798 173.9
[M+Na]+ 362.09992 182.8
[M-H]- 338.10342 179.7
[M+NH4]+ 357.14452 188.6
[M+K]+ 378.07386 180.2
[M+H-H2O]+ 322.10796 166.3
[M+HCOO]- 384.10890 185.0
[M+CH3COO]- 398.12455 184.4
[M+Na-2H]- 360.08537 178.3
[M]+ 339.11015 175.8
[M]- 339.11125 175.8
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

patents stripe