CID 3044736

1h-cyclopent(f)isoquinoline-5,6-diol, 2,3,4,7,8,9-hexahydro-3-methyl-, diacetate (ester), trifluoroacetate

Structural Information

Molecular Formula
C17H21NO4
SMILES
CC(=O)OC1=C(C2=C(CCN(C2)C)C3=C1CCC3)OC(=O)C
InChI
InChI=1S/C17H21NO4/c1-10(19)21-16-14-6-4-5-12(14)13-7-8-18(3)9-15(13)17(16)22-11(2)20/h4-9H2,1-3H3
InChIKey
FUOXIJIGTJCKFT-UHFFFAOYSA-N
Compound name
(5-acetyloxy-3-methyl-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinolin-6-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.14706 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.15434 170.5
[M+Na]+ 326.13628 177.3
[M-H]- 302.13978 174.1
[M+NH4]+ 321.18088 188.3
[M+K]+ 342.11022 174.8
[M+H-H2O]+ 286.14432 163.9
[M+HCOO]- 348.14526 186.2
[M+CH3COO]- 362.16091 205.9
[M+Na-2H]- 324.12173 170.2
[M]+ 303.14651 172.2
[M]- 303.14761 172.2
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.