CID 3051725

Brn 0847287

Structural Information

Molecular Formula
C17H18N2O3
SMILES
COC(=O)CN1C(=O)CN2C3=C(CCCC3)C4=C2C1=CC=C4
InChI
InChI=1S/C17H18N2O3/c1-22-16(21)10-18-14-8-4-6-12-11-5-2-3-7-13(11)19(17(12)14)9-15(18)20/h4,6,8H,2-3,5,7,9-10H2,1H3
InChIKey
ROFBDYSYIDEDLO-UHFFFAOYSA-N
Compound name
methyl 2-(3-oxo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-4-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.13174 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.13902 168.3
[M+Na]+ 321.12096 176.4
[M-H]- 297.12446 170.8
[M+NH4]+ 316.16556 185.8
[M+K]+ 337.09490 171.9
[M+H-H2O]+ 281.12900 160.0
[M+HCOO]- 343.12994 183.0
[M+CH3COO]- 357.14559 178.9
[M+Na-2H]- 319.10641 171.7
[M]+ 298.13119 170.1
[M]- 298.13229 170.1
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.