CID 29070

18429-83-9

Structural Information

Molecular Formula
C20H29NO5
SMILES
CN1CC[C@H]2[C@H](C1)CCCC2OC(=O)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C20H29NO5/c1-21-9-8-15-13(12-21)6-5-7-16(15)26-20(22)14-10-17(23-2)19(25-4)18(11-14)24-3/h10-11,13,15-16H,5-9,12H2,1-4H3/t13-,15-,16?/m0/s1
InChIKey
ITPBBIALPUKKHC-JFXOEICMSA-N
Compound name
[(4aS,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-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]+ 364.211836 187.1
[M+Na]+ 386.193778 191.2
[M-H]- 362.197284 191.9
[M+NH4]+ 381.238383 199.1
[M+K]+ 402.167718 189.3
[M+H-H2O]+ 346.201820 177.7
[M+HCOO]- 408.202761 200.5
[M+CH3COO]- 422.218411 218.0
[M+Na-2H]- 384.179226 185.8
[M]+ 363.20401142 188.0
[M]- 363.20510858 188.0
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.