CID 46839926

1105187-33-4

Structural Information

Molecular Formula
C19H28N2O5
SMILES
CC(C)(C)OC(=O)N1CCN(CC(C1)CO)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C19H28N2O5/c1-19(2,3)26-18(24)21-10-9-20(11-16(12-21)13-22)17(23)25-14-15-7-5-4-6-8-15/h4-8,16,22H,9-14H2,1-3H3
InChIKey
UINDULZNDFPHNC-UHFFFAOYSA-N
Compound name
4-O-benzyl 1-O-tert-butyl 6-(hydroxymethyl)-1,4-diazepane-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.19983 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.20711 183.2
[M+Na]+ 387.18905 184.9
[M-H]- 363.19255 186.0
[M+NH4]+ 382.23365 191.4
[M+K]+ 403.16299 188.4
[M+H-H2O]+ 347.19709 174.3
[M+HCOO]- 409.19803 195.2
[M+CH3COO]- 423.21368 210.8
[M+Na-2H]- 385.17450 183.0
[M]+ 364.19928 180.4
[M]- 364.20038 180.4
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

No patent data available for this compound.