CID 54676245

Nsc628943

Structural Information

Molecular Formula
C16H19NO6
SMILES
COC1=C(C(=C2CCNC(C2=C1)C3=C(COC3=O)O)OC)OC
InChI
InChI=1S/C16H19NO6/c1-20-11-6-9-8(14(21-2)15(11)22-3)4-5-17-13(9)12-10(18)7-23-16(12)19/h6,13,17-18H,4-5,7H2,1-3H3
InChIKey
XQKKBTCAEOOLNW-UHFFFAOYSA-N
Compound name
3-hydroxy-4-(5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.12125 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.12853 171.3
[M+Na]+ 344.11047 179.4
[M-H]- 320.11397 176.1
[M+NH4]+ 339.15507 184.8
[M+K]+ 360.08441 177.5
[M+H-H2O]+ 304.11851 164.4
[M+HCOO]- 366.11945 187.2
[M+CH3COO]- 380.13510 204.0
[M+Na-2H]- 342.09592 172.0
[M]+ 321.12070 174.3
[M]- 321.12180 174.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.