CID 3049874

65285-11-2

Structural Information

Molecular Formula
C18H20N2O3
SMILES
COC(=O)CCN1CCC2=C3C1CCC(=O)N3C4=CC=CC=C24
InChI
InChI=1S/C18H20N2O3/c1-23-17(22)9-11-19-10-8-13-12-4-2-3-5-14(12)20-16(21)7-6-15(19)18(13)20/h2-5,15H,6-11H2,1H3
InChIKey
GNGXCWCFZZZHAT-UHFFFAOYSA-N
Compound name
methyl 3-(2-oxo-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-6-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.1474 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.15468 172.9
[M+Na]+ 335.13662 180.6
[M-H]- 311.14012 175.3
[M+NH4]+ 330.18122 189.9
[M+K]+ 351.11056 175.9
[M+H-H2O]+ 295.14466 164.4
[M+HCOO]- 357.14560 187.3
[M+CH3COO]- 371.16125 183.0
[M+Na-2H]- 333.12207 175.9
[M]+ 312.14685 175.0
[M]- 312.14795 175.0
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.