CID 54679333

Nsc303245

Structural Information

Molecular Formula
C14H16N2O6
SMILES
CCOC(=O)C1=CN(C2=C1C(=C(CC(=O)N2)C(=O)OC)O)C
InChI
InChI=1S/C14H16N2O6/c1-4-22-14(20)8-6-16(2)12-10(8)11(18)7(13(19)21-3)5-9(17)15-12/h6,18H,4-5H2,1-3H3,(H,15,17)
InChIKey
NCZPSHLUVBSCMR-UHFFFAOYSA-N
Compound name
3-O-ethyl 5-O-methyl 4-hydroxy-1-methyl-7-oxo-6,8-dihydropyrrolo[2,3-b]azepine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.10083 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.10811 163.9
[M+Na]+ 331.09005 171.1
[M-H]- 307.09355 165.6
[M+NH4]+ 326.13465 177.2
[M+K]+ 347.06399 173.7
[M+H-H2O]+ 291.09809 157.3
[M+HCOO]- 353.09903 179.7
[M+CH3COO]- 367.11468 202.0
[M+Na-2H]- 329.07550 163.1
[M]+ 308.10028 164.8
[M]- 308.10138 164.8
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.