CID 466128

5,5-bis[2-(4-methoxyphenyl)ethyl]-7,8-dihydro-6h-isoquinoline

Structural Information

Molecular Formula
C27H31NO2
SMILES
COC1=CC=C(C=C1)CCC2(CCCC3=C2C=CN=C3)CCC4=CC=C(C=C4)OC
InChI
InChI=1S/C27H31NO2/c1-29-24-9-5-21(6-10-24)13-17-27(16-3-4-23-20-28-19-15-26(23)27)18-14-22-7-11-25(30-2)12-8-22/h5-12,15,19-20H,3-4,13-14,16-18H2,1-2H3
InChIKey
ARAIOTYQCKPNPT-UHFFFAOYSA-N
Compound name
5,5-bis[2-(4-methoxyphenyl)ethyl]-7,8-dihydro-6H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.23547 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.24275 203.6
[M+Na]+ 424.22469 208.4
[M-H]- 400.22819 211.2
[M+NH4]+ 419.26929 215.1
[M+K]+ 440.19863 202.0
[M+H-H2O]+ 384.23273 191.1
[M+HCOO]- 446.23367 220.3
[M+CH3COO]- 460.24932 211.5
[M+Na-2H]- 422.21014 206.3
[M]+ 401.23492 204.3
[M]- 401.23602 204.3
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.