CID 392514

Nsc693031

Structural Information

Molecular Formula
C23H19N5O
SMILES
COC1=CC=CC(=C1)N2C(C3C(=N2)C4=CC=CC=C4N5C3=NC6=CC=CC=C65)N
InChI
InChI=1S/C23H19N5O/c1-29-15-8-6-7-14(13-15)28-22(24)20-21(26-28)16-9-2-4-11-18(16)27-19-12-5-3-10-17(19)25-23(20)27/h2-13,20,22H,24H2,1H3
InChIKey
JHUBGNJWZUIEKN-UHFFFAOYSA-N
Compound name
4-(3-methoxyphenyl)-4,5,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),5,7,9,11,14,16,18-octaen-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.15897 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.16625 190.4
[M+Na]+ 404.14819 201.9
[M-H]- 380.15169 196.7
[M+NH4]+ 399.19279 203.9
[M+K]+ 420.12213 193.5
[M+H-H2O]+ 364.15623 179.5
[M+HCOO]- 426.15717 207.0
[M+CH3COO]- 440.17282 200.2
[M+Na-2H]- 402.13364 193.6
[M]+ 381.15842 193.2
[M]- 381.15952 193.2
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.