CID 46854494

Ethanolamino isosampangine

Structural Information

Molecular Formula
C17H13N3O2
SMILES
C1=CC=C2C(=C1)C3=C4C(=NC=C3)C(=CC(=O)C4=N2)NCCO
InChI
InChI=1S/C17H13N3O2/c21-8-7-18-13-9-14(22)17-15-11(5-6-19-16(13)15)10-3-1-2-4-12(10)20-17/h1-6,9,18,21H,7-8H2
InChIKey
KPUHYSXFTFZNEN-UHFFFAOYSA-N
Compound name
12-(2-hydroxyethylamino)-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,11,13,15-octaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.10077 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.10805 164.7
[M+Na]+ 314.08999 174.9
[M-H]- 290.09349 166.8
[M+NH4]+ 309.13459 179.9
[M+K]+ 330.06393 168.4
[M+H-H2O]+ 274.09803 155.4
[M+HCOO]- 336.09897 183.1
[M+CH3COO]- 350.11462 175.7
[M+Na-2H]- 312.07544 175.7
[M]+ 291.10022 167.5
[M]- 291.10132 167.5
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.