CID 470718

Bdbm2069

Structural Information

Molecular Formula
C17H20N4O2
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCCO)C
InChI
InChI=1S/C17H20N4O2/c1-3-21-15-13(10-12(11-19-15)6-5-9-22)17(23)20(2)14-7-4-8-18-16(14)21/h4,7-8,10-11,22H,3,5-6,9H2,1-2H3
InChIKey
YPXOKVIWPKXGGH-UHFFFAOYSA-N
Compound name
2-ethyl-13-(3-hydroxypropyl)-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.15863 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.16591 176.0
[M+Na]+ 335.14785 185.3
[M-H]- 311.15135 176.6
[M+NH4]+ 330.19245 186.8
[M+K]+ 351.12179 183.6
[M+H-H2O]+ 295.15589 165.8
[M+HCOO]- 357.15683 189.5
[M+CH3COO]- 371.17248 185.1
[M+Na-2H]- 333.13330 180.6
[M]+ 312.15808 175.9
[M]- 312.15918 175.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.