CID 5288002

2,3,6a,7,8,9-hexahydro-11h-[1,4]dioxino[2,3-g]pyrrolo[2,1-b][1,3]benzoxazin-11-one

Structural Information

Molecular Formula
C13H13NO4
SMILES
C1C[C@@H]2N(C1)C(=O)C3=CC4=C(C=C3O2)OCCO4
InChI
InChI=1S/C13H13NO4/c15-13-8-6-10-11(17-5-4-16-10)7-9(8)18-12-2-1-3-14(12)13/h6-7,12H,1-5H2/t12-/m1/s1
InChIKey
RQEPVMAYUINZRE-GFCCVEGCSA-N
Compound name
(12R)-4,7,11-trioxa-16-azatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9-trien-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

32
References

157
Patents

247.08446 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.091736 149.1
[M+Na]+ 270.073678 156.9
[M-H]- 246.077184 155.2
[M+NH4]+ 265.118283 165.6
[M+K]+ 286.047618 157.0
[M+H-H2O]+ 230.081720 142.6
[M+HCOO]- 292.082661 161.9
[M+CH3COO]- 306.098311 161.2
[M+Na-2H]- 268.059126 156.0
[M]+ 247.08391142 148.7
[M]- 247.08500858 148.7
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

No patent data available for this compound.