CID 365482

Nsc633115

Structural Information

Molecular Formula
C19H21N3O5
SMILES
CCOC(=O)N1C2C=C(C(C3N1C(=O)C3C)ON2C(=O)C4=CC=CC=C4)C
InChI
InChI=1S/C19H21N3O5/c1-4-26-19(25)20-14-10-11(2)16(15-12(3)17(23)21(15)20)27-22(14)18(24)13-8-6-5-7-9-13/h5-10,12,14-16H,4H2,1-3H3
InChIKey
IGNFLHPTHATALL-UHFFFAOYSA-N
Compound name
ethyl 8-benzoyl-3,10-dimethyl-4-oxo-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.14813 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.15541 202.1
[M+Na]+ 394.13735 210.8
[M-H]- 370.14085 206.1
[M+NH4]+ 389.18195 209.1
[M+K]+ 410.11129 211.7
[M+H-H2O]+ 354.14539 194.9
[M+HCOO]- 416.14633 208.4
[M+CH3COO]- 430.16198 208.8
[M+Na-2H]- 392.12280 205.0
[M]+ 371.14758 212.5
[M]- 371.14868 212.5
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.