CID 121229314

1251009-91-2

Structural Information

Molecular Formula
C19H27N3O4
SMILES
CC(C)(C)OC(=O)N1C2CNCC1CN(C2)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C19H27N3O4/c1-19(2,3)26-18(24)22-15-9-20-10-16(22)12-21(11-15)17(23)25-13-14-7-5-4-6-8-14/h4-8,15-16,20H,9-13H2,1-3H3
InChIKey
SSEPXMJDFJIMKY-UHFFFAOYSA-N
Compound name
3-O-benzyl 9-O-tert-butyl 3,7,9-triazabicyclo[3.3.1]nonane-3,9-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.20016 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.20744 189.5
[M+Na]+ 384.18938 192.0
[M-H]- 360.19288 188.4
[M+NH4]+ 379.23398 198.3
[M+K]+ 400.16332 188.9
[M+H-H2O]+ 344.19742 180.0
[M+HCOO]- 406.19836 196.4
[M+CH3COO]- 420.21401 211.3
[M+Na-2H]- 382.17483 191.3
[M]+ 361.19961 186.5
[M]- 361.20071 186.5
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.