CID 89649

22281-18-1

Structural Information

Molecular Formula
C23H12N2O2
SMILES
C1=CC=C2C(=C1)C3=CC4=NC5=CC=CC=C5C(=O)N4C6=CC=CC(=C63)C2=O
InChI
InChI=1S/C23H12N2O2/c26-22-14-7-2-1-6-13(14)17-12-20-24-18-10-4-3-8-15(18)23(27)25(20)19-11-5-9-16(22)21(17)19/h1-12H
InChIKey
ZQCQJALTXDGORV-UHFFFAOYSA-N
Compound name
2,10-diazahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),4,6,8,10,12,14,16,18,21(25),22-undecaene-3,20-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

46
Patents

348.08987 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.09715 181.6
[M+Na]+ 371.07909 195.7
[M-H]- 347.08259 187.7
[M+NH4]+ 366.12369 196.7
[M+K]+ 387.05303 187.0
[M+H-H2O]+ 331.08713 169.2
[M+HCOO]- 393.08807 199.4
[M+CH3COO]- 407.10372 192.8
[M+Na-2H]- 369.06454 194.2
[M]+ 348.08932 187.8
[M]- 348.09042 187.8
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