CID 11289552

N-acetoxymethylflindersine

Structural Information

Molecular Formula
C17H17NO4
SMILES
CC(=O)OCN1C2=CC=CC=C2C3=C(C1=O)C=CC(O3)(C)C
InChI
InChI=1S/C17H17NO4/c1-11(19)21-10-18-14-7-5-4-6-12(14)15-13(16(18)20)8-9-17(2,3)22-15/h4-9H,10H2,1-3H3
InChIKey
JXPDGNCKRXEJET-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-5-oxopyrano[3,2-c]quinolin-6-yl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.11575 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.123026 166.5
[M+Na]+ 322.104968 177.0
[M-H]- 298.108474 171.9
[M+NH4]+ 317.149573 183.6
[M+K]+ 338.078908 174.8
[M+H-H2O]+ 282.113010 158.6
[M+HCOO]- 344.113951 184.4
[M+CH3COO]- 358.129601 204.9
[M+Na-2H]- 320.090416 173.7
[M]+ 299.11520142 171.9
[M]- 299.11629858 171.9
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.