CID 5481479

Plakinidine b

Structural Information

Molecular Formula
C19H16N4O
SMILES
CN(C)C1=C2C(=O)CCN=C2C3=NC4=CC=CC=C4C5=CNC1=C53
InChI
InChI=1S/C19H16N4O/c1-23(2)19-15-13(24)7-8-20-16(15)17-14-11(9-21-18(14)19)10-5-3-4-6-12(10)22-17/h3-6,9,21H,7-8H2,1-2H3
InChIKey
NSFUYOAYRIJYGG-UHFFFAOYSA-N
Compound name
8-(dimethylamino)-3,10,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(19),2,7,9(20),11,13,15,17-octaen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

316.13242 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.13970 173.1
[M+Na]+ 339.12164 184.4
[M-H]- 315.12514 176.7
[M+NH4]+ 334.16624 189.5
[M+K]+ 355.09558 177.4
[M+H-H2O]+ 299.12968 163.3
[M+HCOO]- 361.13062 190.1
[M+CH3COO]- 375.14627 184.1
[M+Na-2H]- 337.10709 180.9
[M]+ 316.13187 176.7
[M]- 316.13297 176.7
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

patents stripe