CID 70687267

Bornaprino

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

literature stripe

Patent stripe

patents stripe