CID 165765309

2757961-67-2

Structural Information

Molecular Formula
C18H27N3O2
SMILES
CC(C)(C)OC(=O)N1C[C@@]2(C[C@H]1CN2CC3=CC=CC=C3)CN
InChI
InChI=1S/C18H27N3O2/c1-17(2,3)23-16(22)21-13-18(12-19)9-15(21)11-20(18)10-14-7-5-4-6-8-14/h4-8,15H,9-13,19H2,1-3H3/t15-,18+/m0/s1
InChIKey
VNIASVXOSTYMHR-MAUKXSAKSA-N
Compound name
tert-butyl (1S,4R)-4-(aminomethyl)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.21033 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.21761 179.8
[M+Na]+ 340.19955 185.5
[M-H]- 316.20305 182.7
[M+NH4]+ 335.24415 198.4
[M+K]+ 356.17349 182.3
[M+H-H2O]+ 300.20759 173.0
[M+HCOO]- 362.20853 195.6
[M+CH3COO]- 376.22418 207.7
[M+Na-2H]- 338.18500 180.9
[M]+ 317.20978 179.7
[M]- 317.21088 179.7
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.