CID 154700068

Ns00117778

Structural Information

Molecular Formula
C21H13NO2
SMILES
C1=CC=C2C(=C1)C=CC3=NC4=C(C=C32)C5=CC=CC=C5C(=C4O)O
InChI
InChI=1S/C21H13NO2/c23-20-15-8-4-3-7-14(15)17-11-16-13-6-2-1-5-12(13)9-10-18(16)22-19(17)21(20)24/h1-11,23-24H
InChIKey
WYGZMFFEZZAYTB-UHFFFAOYSA-N
Compound name
13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene-10,11-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

311.09464 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.10192 170.0
[M+Na]+ 334.08386 182.5
[M-H]- 310.08736 174.6
[M+NH4]+ 329.12846 186.1
[M+K]+ 350.05780 174.4
[M+H-H2O]+ 294.09190 160.7
[M+HCOO]- 356.09284 187.7
[M+CH3COO]- 370.10849 181.5
[M+Na-2H]- 332.06931 181.2
[M]+ 311.09409 172.9
[M]- 311.09519 172.9
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

No patent data available for this compound.