CID 53308741

Pudafensine

Structural Information

Molecular Formula
C17H19NO4
SMILES
COC1=CC2=C(C=C(C=C2)OC3C[C@H]4CC[C@@H](C3)N4)OC1=O
InChI
InChI=1S/C17H19NO4/c1-20-16-6-10-2-5-13(9-15(10)22-17(16)19)21-14-7-11-3-4-12(8-14)18-11/h2,5-6,9,11-12,14,18H,3-4,7-8H2,1H3/t11-,12+,14?
InChIKey
JCRMWMMEWIZRMN-ONXXMXGDSA-N
Compound name
7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-methoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

301.1314 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.138676 165.9
[M+Na]+ 324.120618 173.2
[M-H]- 300.124124 170.7
[M+NH4]+ 319.165223 182.0
[M+K]+ 340.094558 169.9
[M+H-H2O]+ 284.128660 158.5
[M+HCOO]- 346.129601 180.7
[M+CH3COO]- 360.145251 176.7
[M+Na-2H]- 322.106066 170.1
[M]+ 301.13085142 166.4
[M]- 301.13194858 166.4
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

patents stripe