CID 4436570

141642-82-2

Structural Information

Molecular Formula
C14H23NO5
SMILES
CCOC(=O)C1CCN(CCC1=O)C(=O)OC(C)(C)C
InChI
InChI=1S/C14H23NO5/c1-5-19-12(17)10-6-8-15(9-7-11(10)16)13(18)20-14(2,3)4/h10H,5-9H2,1-4H3
InChIKey
FGOJCPKOOGIRPA-UHFFFAOYSA-N
Compound name
1-O-tert-butyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4748
Patents

285.15762 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.164896 157.4
[M+Na]+ 308.146838 160.5
[M-H]- 284.150344 160.2
[M+NH4]+ 303.191443 171.0
[M+K]+ 324.120778 165.6
[M+H-H2O]+ 268.154880 151.4
[M+HCOO]- 330.155821 172.6
[M+CH3COO]- 344.171471 200.3
[M+Na-2H]- 306.132286 158.1
[M]+ 285.15707142 156.2
[M]- 285.15816858 156.2
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