CID 337263

Nsc354492

Structural Information

Molecular Formula
C24H35N3O3
SMILES
CCOC(=O)N1C2CC(CCC2(OC(=N1)C3=CC=CC=C3)N4CCCC4)C(C)(C)C
InChI
InChI=1S/C24H35N3O3/c1-5-29-22(28)27-20-17-19(23(2,3)4)13-14-24(20,26-15-9-10-16-26)30-21(25-27)18-11-7-6-8-12-18/h6-8,11-12,19-20H,5,9-10,13-17H2,1-4H3
InChIKey
VGGJUABZLUJXJR-UHFFFAOYSA-N
Compound name
ethyl 7-tert-butyl-3-phenyl-4a-pyrrolidin-1-yl-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

413.26785 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.27513 205.2
[M+Na]+ 436.25707 207.9
[M-H]- 412.26057 210.5
[M+NH4]+ 431.30167 214.2
[M+K]+ 452.23101 205.0
[M+H-H2O]+ 396.26511 194.3
[M+HCOO]- 458.26605 212.5
[M+CH3COO]- 472.28170 223.3
[M+Na-2H]- 434.24252 203.7
[M]+ 413.26730 201.7
[M]- 413.26840 201.7
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.