CID 337262

Nsc354491

Structural Information

Molecular Formula
C24H35N3O4
SMILES
CCOC(=O)N1C2CC(CCC2(OC(=N1)C3=CC=CC=C3)N4CCOCC4)C(C)(C)C
InChI
InChI=1S/C24H35N3O4/c1-5-30-22(28)27-20-17-19(23(2,3)4)11-12-24(20,26-13-15-29-16-14-26)31-21(25-27)18-9-7-6-8-10-18/h6-10,19-20H,5,11-17H2,1-4H3
InChIKey
ARQALGHSZRRMIE-UHFFFAOYSA-N
Compound name
ethyl 7-tert-butyl-4a-morpholin-4-yl-3-phenyl-6,7,8,8a-tetrahydro-5H-4,1,2-benzoxadiazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.26276 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.27004 209.3
[M+Na]+ 452.25198 211.1
[M-H]- 428.25548 214.5
[M+NH4]+ 447.29658 214.0
[M+K]+ 468.22592 210.0
[M+H-H2O]+ 412.26002 196.8
[M+HCOO]- 474.26096 213.3
[M+CH3COO]- 488.27661 226.7
[M+Na-2H]- 450.23743 210.1
[M]+ 429.26221 205.4
[M]- 429.26331 205.4
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.