CID 45561

63938-07-8

Structural Information

Molecular Formula
C22H26N2O4
SMILES
COC1=C(C=C2C(N(CCC2=C1)CC=C)CCC3=CC=C(C=C3)[N+](=O)[O-])OC
InChI
InChI=1S/C22H26N2O4/c1-4-12-23-13-11-17-14-21(27-2)22(28-3)15-19(17)20(23)10-7-16-5-8-18(9-6-16)24(25)26/h4-6,8-9,14-15,20H,1,7,10-13H2,2-3H3
InChIKey
UMGNTMHYAFYPGB-UHFFFAOYSA-N
Compound name
6,7-dimethoxy-1-[2-(4-nitrophenyl)ethyl]-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.18927 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.19655 192.3
[M+Na]+ 405.17849 206.7
[M+NH4]+ 400.22309 199.2
[M+K]+ 421.15243 200.7
[M-H]- 381.18199 197.5
[M+Na-2H]- 403.16394 197.7
[M]+ 382.18872 195.7
[M]- 382.18982 195.7
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.