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

2
Patents

376.19983 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.20711 192.4
[M+Na]+ 399.18905 196.3
[M-H]- 375.19255 193.5
[M+NH4]+ 394.23365 206.1
[M+K]+ 415.16299 194.1
[M+H-H2O]+ 359.19709 185.2
[M+HCOO]- 421.19803 202.9
[M+CH3COO]- 435.21368 212.4
[M+Na-2H]- 397.17450 193.6
[M]+ 376.19928 193.4
[M]- 376.20038 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