CID 371198

Nsc645248

Structural Information

Molecular Formula
C25H23NO3
SMILES
COC1=CC2=C(C=C1)C=CN=C2CC3=CC(=C(C=C3)OCC4=CC=CC=C4)OC
InChI
InChI=1S/C25H23NO3/c1-27-21-10-9-20-12-13-26-23(22(20)16-21)14-19-8-11-24(25(15-19)28-2)29-17-18-6-4-3-5-7-18/h3-13,15-16H,14,17H2,1-2H3
InChIKey
QVYPXMXKHNZZGT-UHFFFAOYSA-N
Compound name
7-methoxy-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.1678 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.17508 195.9
[M+Na]+ 408.15702 203.2
[M-H]- 384.16052 204.7
[M+NH4]+ 403.20162 206.4
[M+K]+ 424.13096 197.4
[M+H-H2O]+ 368.16506 183.8
[M+HCOO]- 430.16600 216.2
[M+CH3COO]- 444.18165 205.5
[M+Na-2H]- 406.14247 200.2
[M]+ 385.16725 200.3
[M]- 385.16835 200.3
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.