CID 14600121

31696-09-0

Structural Information

Molecular Formula
C17H21NO5
SMILES
CCOC(=O)C1CCN(CCC1=O)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C17H21NO5/c1-2-22-16(20)14-8-10-18(11-9-15(14)19)17(21)23-12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
InChIKey
YMPFJXQFTCDJOB-UHFFFAOYSA-N
Compound name
1-O-benzyl 4-O-ethyl 5-oxoazepane-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

319.14197 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.14925 172.2
[M+Na]+ 342.13119 180.2
[M+NH4]+ 337.17579 176.6
[M+K]+ 358.10513 177.0
[M-H]- 318.13469 172.7
[M+Na-2H]- 340.11664 176.0
[M]+ 319.14142 173.1
[M]- 319.14252 173.1
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