CID 3047417

Vufb-10557

Structural Information

Molecular Formula
C22H27NO2
SMILES
COC1=C(C=C(C=C1)CCN2CCC3=C(C2)C=C4CCCC4=C3)OC
InChI
InChI=1S/C22H27NO2/c1-24-21-7-6-16(12-22(21)25-2)8-10-23-11-9-19-13-17-4-3-5-18(17)14-20(19)15-23/h6-7,12-14H,3-5,8-11,15H2,1-2H3
InChIKey
IYABJCGYSIVLKH-UHFFFAOYSA-N
Compound name
2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4,6,7,8-hexahydrocyclopenta[g]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.2042 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.21148 183.6
[M+Na]+ 360.19342 189.6
[M-H]- 336.19692 189.7
[M+NH4]+ 355.23802 199.6
[M+K]+ 376.16736 184.1
[M+H-H2O]+ 320.20146 174.4
[M+HCOO]- 382.20240 200.1
[M+CH3COO]- 396.21805 193.3
[M+Na-2H]- 358.17887 184.3
[M]+ 337.20365 183.9
[M]- 337.20475 183.9
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.