CID 42358

57464-36-5

Structural Information

Molecular Formula
C20H29NO5
SMILES
CN1CCC2C[C@H](CCC2C1)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C20H29NO5/c1-21-8-7-13-9-16(6-5-14(13)12-21)26-20(22)15-10-17(23-2)19(25-4)18(11-15)24-3/h10-11,13-14,16H,5-9,12H2,1-4H3/t13?,14?,16-/m0/s1
InChIKey
LYXSKHORXQJXPY-XUJLQICISA-N
Compound name
[(6S)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl] 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.20456 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.21184 187.0
[M+Na]+ 386.19378 197.9
[M+NH4]+ 381.23838 193.5
[M+K]+ 402.16772 191.9
[M-H]- 362.19728 189.6
[M+Na-2H]- 384.17923 189.9
[M]+ 363.20401 189.0
[M]- 363.20511 189.0
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.