CID 4451965

126937-42-6

Structural Information

Molecular Formula
C19H26N2O6
SMILES
CC(C)(C)OC(=O)N1CCN(C(C1)C(=O)OC)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C19H26N2O6/c1-19(2,3)27-17(23)20-10-11-21(15(12-20)16(22)25-4)18(24)26-13-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3
InChIKey
FUMOVDZJNXKHJM-UHFFFAOYSA-N
Compound name
1-O-benzyl 4-O-tert-butyl 2-O-methyl piperazine-1,2,4-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

166
Patents

378.17908 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.18636 188.4
[M+Na]+ 401.16830 191.8
[M-H]- 377.17180 191.4
[M+NH4]+ 396.21290 197.2
[M+K]+ 417.14224 191.2
[M+H-H2O]+ 361.17634 179.3
[M+HCOO]- 423.17728 201.5
[M+CH3COO]- 437.19293 214.9
[M+Na-2H]- 399.15375 187.9
[M]+ 378.17853 190.6
[M]- 378.17963 190.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe