CID 442169

Armepavine

Structural Information

Molecular Formula
C19H23NO3
SMILES
CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC)OC
InChI
InChI=1S/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/t17-/m1/s1
InChIKey
ZBKFZIUKXTWQTP-QGZVFWFLSA-N
Compound name
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

27
References

266
Patents

313.1678 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.17508 175.3
[M+Na]+ 336.15702 182.9
[M-H]- 312.16052 180.2
[M+NH4]+ 331.20162 189.3
[M+K]+ 352.13096 178.5
[M+H-H2O]+ 296.16506 166.5
[M+HCOO]- 358.16600 192.5
[M+CH3COO]- 372.18165 207.5
[M+Na-2H]- 334.14247 177.8
[M]+ 313.16725 176.8
[M]- 313.16835 176.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe