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]+ 304.154336 170.5
[M+Na]+ 326.136278 177.3
[M-H]- 302.139784 174.1
[M+NH4]+ 321.180883 188.3
[M+K]+ 342.110218 174.8
[M+H-H2O]+ 286.144320 163.9
[M+HCOO]- 348.145261 186.2
[M+CH3COO]- 362.160911 205.9
[M+Na-2H]- 324.121726 170.2
[M]+ 303.14651142 172.2
[M]- 303.14760858 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.