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]+ 313.165906 176.0
[M+Na]+ 335.147848 185.3
[M-H]- 311.151354 176.6
[M+NH4]+ 330.192453 186.8
[M+K]+ 351.121788 183.6
[M+H-H2O]+ 295.155890 165.8
[M+HCOO]- 357.156831 189.5
[M+CH3COO]- 371.172481 185.1
[M+Na-2H]- 333.133296 180.6
[M]+ 312.15808142 175.9
[M]- 312.15917858 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.