CID 372068

Nsc646934

Structural Information

Molecular Formula
C17H18N2O6
SMILES
CCOC(=O)C1=C(C2C3C(C1(C4C2C(=O)NC4=O)C)C(=O)NC3=O)C
InChI
InChI=1S/C17H18N2O6/c1-4-25-16(24)9-5(2)6-7-10(14(22)18-12(7)20)17(9,3)11-8(6)13(21)19-15(11)23/h6-8,10-11H,4H2,1-3H3,(H,18,20,22)(H,19,21,23)
InChIKey
DQHZYZKPZAYQIF-UHFFFAOYSA-N
Compound name
ethyl 1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.1165 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.12378 174.5
[M+Na]+ 369.10572 181.7
[M-H]- 345.10922 172.2
[M+NH4]+ 364.15032 194.4
[M+K]+ 385.07966 177.3
[M+H-H2O]+ 329.11376 170.6
[M+HCOO]- 391.11470 180.1
[M+CH3COO]- 405.13035 215.6
[M+Na-2H]- 367.09117 174.6
[M]+ 346.11595 177.7
[M]- 346.11705 177.7
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.