CID 71305345

1251016-26-8

Structural Information

Molecular Formula
C20H28N2O5
SMILES
CC(C)(C)OC(=O)N1C2CCC1(CN(C2)C(=O)OCC3=CC=CC=C3)CO
InChI
InChI=1S/C20H28N2O5/c1-19(2,3)27-18(25)22-16-9-10-20(22,14-23)13-21(11-16)17(24)26-12-15-7-5-4-6-8-15/h4-8,16,23H,9-14H2,1-3H3
InChIKey
LCNSZIKJRXSBTI-UHFFFAOYSA-N
Compound name
3-O-benzyl 8-O-tert-butyl 1-(hydroxymethyl)-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

376.19983 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.207106 192.4
[M+Na]+ 399.189048 196.3
[M-H]- 375.192554 193.5
[M+NH4]+ 394.233653 206.1
[M+K]+ 415.162988 194.1
[M+H-H2O]+ 359.197090 185.2
[M+HCOO]- 421.198031 202.9
[M+CH3COO]- 435.213681 212.4
[M+Na-2H]- 397.174496 193.6
[M]+ 376.19928142 193.4
[M]- 376.20037858 193.4
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

patents stripe