CID 70693513

Posquina

Structural Information

Molecular Formula
C20H25NO5
SMILES
CCC(=O)OCC(C1=CC=CC=C1)C(=O)OC2C[C@@H]3[C@H]4[C@@H](O4)[C@H](C2)N3C
InChI
InChI=1S/C20H25NO5/c1-3-17(22)24-11-14(12-7-5-4-6-8-12)20(23)25-13-9-15-18-19(26-18)16(10-13)21(15)2/h4-8,13-16,18-19H,3,9-11H2,1-2H3/t13?,14?,15-,16+,18-,19-/m0/s1
InChIKey
IDTQMAFSZYEUKJ-OWRKQULISA-N
Compound name
[(1R,2S,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-phenyl-3-propanoyloxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

359.17328 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.18056 186.7
[M+Na]+ 382.16250 193.1
[M-H]- 358.16600 192.3
[M+NH4]+ 377.20710 196.1
[M+K]+ 398.13644 190.1
[M+H-H2O]+ 342.17054 179.6
[M+HCOO]- 404.17148 199.0
[M+CH3COO]- 418.18713 218.2
[M+Na-2H]- 380.14795 186.2
[M]+ 359.17273 193.2
[M]- 359.17383 193.2
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.