CID 5311356

Pholcodine

Structural Information

Molecular Formula
C23H30N2O4
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OCCN6CCOCC6)O[C@H]3[C@H](C=C4)O
InChI
InChI=1S/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3/t16-,17+,18-,22-,23-/m0/s1
InChIKey
GPFAJKDEDBRFOS-FKQDBXSBSA-N
Compound name
(4R,4aR,7S,7aR,12bS)-3-methyl-9-(2-morpholin-4-ylethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

100
References

2948
Patents

398.22055 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.22783 197.9
[M+Na]+ 421.20977 209.3
[M+NH4]+ 416.25437 207.9
[M+K]+ 437.18371 202.1
[M-H]- 397.21327 203.5
[M+Na-2H]- 419.19522 197.6
[M]+ 398.22000 201.3
[M]- 398.22110 201.3
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