CID 135431975

Nsc131734

Structural Information

Molecular Formula

C₂₅H₁₉NO₂

SMILES

COC1=C(C2=C(C=C1)C(=CN=C2)CC3=C4C=CC=CC4=CC5=CC=CC=C53)O

InChI

InChI=1S/C25H19NO2/c1-28-24-11-10-21-18(14-26-15-23(21)25(24)27)13-22-19-8-4-2-6-16(19)12-17-7-3-5-9-20(17)22/h2-12,14-15,27H,13H2,1H3

InChIKey

JHFFMOBBXABAMC-UHFFFAOYSA-N

Compound name

4-(anthracen-9-ylmethyl)-7-methoxyisoquinolin-8-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 365.14157 Da
Monoisotopic Mass: 6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	366.14885	189.2
[M+Na]+	388.13079	199.3
[M-H]-	364.13429	196.2
[M+NH4]+	383.17539	202.2
[M+K]+	404.10473	191.3
[M+H-H2O]+	348.13883	178.0
[M+HCOO]-	410.13977	207.0
[M+CH3COO]-	424.15542	199.2
[M+Na-2H]-	386.11624	196.8
[M]+	365.14102	192.1
[M]-	365.14212	192.1

Literature stripe

literature stripe

Patent stripe

patents stripe