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]+ 347.123776 174.5
[M+Na]+ 369.105718 181.7
[M-H]- 345.109224 172.2
[M+NH4]+ 364.150323 194.4
[M+K]+ 385.079658 177.3
[M+H-H2O]+ 329.113760 170.6
[M+HCOO]- 391.114701 180.1
[M+CH3COO]- 405.130351 215.6
[M+Na-2H]- 367.091166 174.6
[M]+ 346.11595142 177.7
[M]- 346.11704858 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.