CID 4439012

12b-benzyl-2,3-dimethoxy-5,6,8,12b-tetrahydroisoindolo[1,2-a]isoquinoline

Structural Information

Molecular Formula
C25H25NO2
SMILES
COC1=C(C=C2C(=C1)CCN3C2(C4=CC=CC=C4C3)CC5=CC=CC=C5)OC
InChI
InChI=1S/C25H25NO2/c1-27-23-14-19-12-13-26-17-20-10-6-7-11-21(20)25(26,22(19)15-24(23)28-2)16-18-8-4-3-5-9-18/h3-11,14-15H,12-13,16-17H2,1-2H3
InChIKey
CLQQDVVZDDORTO-UHFFFAOYSA-N
Compound name
12b-benzyl-2,3-dimethoxy-6,8-dihydro-5H-isoindolo[1,2-a]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.18854 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.19582 192.8
[M+Na]+ 394.17776 200.7
[M-H]- 370.18126 200.3
[M+NH4]+ 389.22236 210.0
[M+K]+ 410.15170 193.8
[M+H-H2O]+ 354.18580 182.0
[M+HCOO]- 416.18674 209.1
[M+CH3COO]- 430.20239 202.5
[M+Na-2H]- 392.16321 196.2
[M]+ 371.18799 194.2
[M]- 371.18909 194.2
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.