CID 72473

Meridine

Structural Information

Molecular Formula
C18H9N3O2
SMILES
C1=CC=C2C(=C1)C3=C4C(=N2)C5=C(C(=O)C4=NC=C3)NC=CC5=O
InChI
InChI=1S/C18H9N3O2/c22-12-6-8-20-17-14(12)15-13-10(5-7-19-16(13)18(17)23)9-3-1-2-4-11(9)21-15/h1-8H,(H,20,22)
InChIKey
QSJNAFJALFWFMT-UHFFFAOYSA-N
Compound name
6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),4,9,11,13(21),14,16,18-nonaene-3,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

338
Patents

299.0695 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.07678 167.8
[M+Na]+ 322.05872 180.4
[M-H]- 298.06222 169.9
[M+NH4]+ 317.10332 182.2
[M+K]+ 338.03266 172.2
[M+H-H2O]+ 282.06676 157.0
[M+HCOO]- 344.06770 182.8
[M+CH3COO]- 358.08335 178.5
[M+Na-2H]- 320.04417 179.3
[M]+ 299.06895 170.1
[M]- 299.07005 170.1
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.