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]+ 309.108106 163.9
[M+Na]+ 331.090048 171.1
[M-H]- 307.093554 165.6
[M+NH4]+ 326.134653 177.2
[M+K]+ 347.063988 173.7
[M+H-H2O]+ 291.098090 157.3
[M+HCOO]- 353.099031 179.7
[M+CH3COO]- 367.114681 202.0
[M+Na-2H]- 329.075496 163.1
[M]+ 308.10028142 164.8
[M]- 308.10137858 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.