CID 3038975

42021-49-8

Structural Information

Molecular Formula
C19H25N3O2
SMILES
CCOC(=O)CCN1CCN2CC3=C(CC2C1)C4=CC=CC=C4N3
InChI
InChI=1S/C19H25N3O2/c1-2-24-19(23)7-8-21-9-10-22-13-18-16(11-14(22)12-21)15-5-3-4-6-17(15)20-18/h3-6,14,20H,2,7-13H2,1H3
InChIKey
UMKAIBRIBDXZNY-UHFFFAOYSA-N
Compound name
ethyl 3-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.19467 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.20195 179.6
[M+Na]+ 350.18389 185.5
[M-H]- 326.18739 179.3
[M+NH4]+ 345.22849 193.4
[M+K]+ 366.15783 179.3
[M+H-H2O]+ 310.19193 170.0
[M+HCOO]- 372.19287 190.4
[M+CH3COO]- 386.20852 187.6
[M+Na-2H]- 348.16934 181.6
[M]+ 327.19412 177.7
[M]- 327.19522 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.