CID 3041593

54436-14-5

Structural Information

Molecular Formula
C22H31N3O4
SMILES
CCCCOC(=O)C1=C(NC2=C1C3=C(C=C2)OCN(C3)CCN4CCOCC4)C
InChI
InChI=1S/C22H31N3O4/c1-3-4-11-28-22(26)20-16(2)23-18-5-6-19-17(21(18)20)14-25(15-29-19)8-7-24-9-12-27-13-10-24/h5-6,23H,3-4,7-15H2,1-2H3
InChIKey
PMCKJAXNVBTWEJ-UHFFFAOYSA-N
Compound name
butyl 8-methyl-2-(2-morpholin-4-ylethyl)-3,7-dihydro-1H-pyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.23145 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.23873 200.2
[M+Na]+ 424.22067 211.5
[M+NH4]+ 419.26527 205.7
[M+K]+ 440.19461 207.3
[M-H]- 400.22417 204.1
[M+Na-2H]- 422.20612 200.6
[M]+ 401.23090 202.7
[M]- 401.23200 202.7
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

No patent data available for this compound.