CID 171037448

Pudafensine

Structural Information

Molecular Formula
C17H21NO4
SMILES
COC1CC2=C(C=C(C=C2)OC3C[C@H]4CC[C@@H](C3)N4)OC1=O
InChI
InChI=1S/C17H21NO4/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/h2,5,9,11-12,14,16,18H,3-4,6-8H2,1H3/t11-,12+,14?,16?
InChIKey
WPAFIYCKXZOAAG-FFMGESDNSA-N
Compound name
7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-methoxy-3,4-dihydrochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.14706 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.15434 167.9
[M+Na]+ 326.13628 173.1
[M-H]- 302.13978 171.8
[M+NH4]+ 321.18088 183.6
[M+K]+ 342.11022 170.1
[M+H-H2O]+ 286.14432 160.5
[M+HCOO]- 348.14526 179.7
[M+CH3COO]- 362.16091 177.5
[M+Na-2H]- 324.12173 170.2
[M]+ 303.14651 165.5
[M]- 303.14761 165.5
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.