CID 135409164

Plakinidine a

Structural Information

Molecular Formula
C18H14N4O
SMILES
CN=C1C2=C(C3=C4C1=NC=C4C5=CC=CC=C5N3)NCCC2=O
InChI
InChI=1S/C18H14N4O/c1-19-15-14-12(23)6-7-20-17(14)18-13-10(8-21-16(13)15)9-4-2-3-5-11(9)22-18/h2-5,8,20,22H,6-7H2,1H3
InChIKey
AMDBWMKCBSPPND-UHFFFAOYSA-N
Compound name
8-methylimino-3,10,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),9,11,13,15,17-heptaen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

302.11676 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.12404 167.8
[M+Na]+ 325.10598 179.0
[M-H]- 301.10948 169.9
[M+NH4]+ 320.15058 184.1
[M+K]+ 341.07992 170.5
[M+H-H2O]+ 285.11402 158.4
[M+HCOO]- 347.11496 183.5
[M+CH3COO]- 361.13061 178.3
[M+Na-2H]- 323.09143 175.9
[M]+ 302.11621 167.9
[M]- 302.11731 167.9
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

patents stripe