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]+ 336.191776 176.8
[M+Na]+ 358.173718 178.9
[M-H]- 334.177224 178.4
[M+NH4]+ 353.218323 184.7
[M+K]+ 374.147658 181.5
[M+H-H2O]+ 318.181760 166.8
[M+HCOO]- 380.182701 188.0
[M+CH3COO]- 394.198351 204.7
[M+Na-2H]- 356.159166 178.1
[M]+ 335.18395142 172.1
[M]- 335.18504858 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