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]+ 318.217606 179.8
[M+Na]+ 340.199548 185.5
[M-H]- 316.203054 182.7
[M+NH4]+ 335.244153 198.4
[M+K]+ 356.173488 182.3
[M+H-H2O]+ 300.207590 173.0
[M+HCOO]- 362.208531 195.6
[M+CH3COO]- 376.224181 207.7
[M+Na-2H]- 338.184996 180.9
[M]+ 317.20978142 179.7
[M]- 317.21087858 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.