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

96
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 169.0
[M+Na]+ 342.13119 171.7
[M-H]- 318.13469 174.4
[M+NH4]+ 337.17579 180.6
[M+K]+ 358.10513 175.1
[M+H-H2O]+ 302.13923 161.1
[M+HCOO]- 364.14017 186.0
[M+CH3COO]- 378.15582 205.0
[M+Na-2H]- 340.11664 169.1
[M]+ 319.14142 166.7
[M]- 319.14252 166.7
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