CID 59531454

1138150-98-7

Structural Information

Molecular Formula
C17H25N3O4
SMILES
CC(C)(C)OC(=O)N1CCN(CCN1)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C17H25N3O4/c1-17(2,3)24-16(22)20-12-11-19(10-9-18-20)15(21)23-13-14-7-5-4-6-8-14/h4-8,18H,9-13H2,1-3H3
InChIKey
KVJUCQBYIRWJBO-UHFFFAOYSA-N
Compound name
5-O-benzyl 1-O-tert-butyl 1,2,5-triazepane-1,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

335.1845 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.19178 176.8
[M+Na]+ 358.17372 178.9
[M-H]- 334.17722 178.4
[M+NH4]+ 353.21832 184.7
[M+K]+ 374.14766 181.5
[M+H-H2O]+ 318.18176 166.8
[M+HCOO]- 380.18270 188.0
[M+CH3COO]- 394.19835 204.7
[M+Na-2H]- 356.15917 178.1
[M]+ 335.18395 172.1
[M]- 335.18505 172.1
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