CID 70687267

Bornaprinum

Structural Information

Molecular Formula
C21H31NO2
SMILES
CCN(CC)CCCOC(=O)C1(C[C@@H]2CC[C@H]1C2)C3=CC=CC=C3
InChI
InChI=1S/C21H31NO2/c1-3-22(4-2)13-8-14-24-20(23)21(18-9-6-5-7-10-18)16-17-11-12-19(21)15-17/h5-7,9-10,17,19H,3-4,8,11-16H2,1-2H3/t17-,19+,21?/m1/s1
InChIKey
BDNMABJZSXTKAQ-VCPDFFEISA-N
Compound name
3-(diethylamino)propyl (1S,4R)-2-phenylbicyclo[2.2.1]heptane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

19
References

503
Patents

329.23547 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.24275 186.1
[M+Na]+ 352.22469 189.1
[M-H]- 328.22819 192.2
[M+NH4]+ 347.26929 207.1
[M+K]+ 368.19863 186.1
[M+H-H2O]+ 312.23273 179.3
[M+HCOO]- 374.23367 205.9
[M+CH3COO]- 388.24932 214.9
[M+Na-2H]- 350.21014 185.1
[M]+ 329.23492 188.1
[M]- 329.23602 188.1
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.