CID 335940

Nsc348372

Structural Information

Molecular Formula
C18H17N3O6
SMILES
COC(=O)C12CCC(C=C1)(N3N2C(=O)N(C3=O)C4=CC=CC=C4)C(=O)OC
InChI
InChI=1S/C18H17N3O6/c1-26-13(22)17-8-10-18(11-9-17,14(23)27-2)21-16(25)19(15(24)20(17)21)12-6-4-3-5-7-12/h3-8,10H,9,11H2,1-2H3
InChIKey
DUWWTJZLMGNTRD-UHFFFAOYSA-N
Compound name
dimethyl 3,5-dioxo-4-phenyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-1,7-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.11172 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.11900 178.3
[M+Na]+ 394.10094 186.5
[M-H]- 370.10444 178.2
[M+NH4]+ 389.14554 196.2
[M+K]+ 410.07488 184.2
[M+H-H2O]+ 354.10898 169.2
[M+HCOO]- 416.10992 188.6
[M+CH3COO]- 430.12557 187.5
[M+Na-2H]- 392.08639 186.9
[M]+ 371.11117 187.4
[M]- 371.11227 187.4
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.