CID 21679515

2,2'-biscodeine

Structural Information

Molecular Formula
C36H40N2O6
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=CC(=C(C(=C52)O[C@H]3[C@H](C=C4)O)OC)C6=C(C7=C8C(=C6)C[C@@H]9[C@H]1[C@]8(CCN9C)[C@@H](O7)[C@H](C=C1)O)OC
InChI
InChI=1S/C36H40N2O6/c1-37-11-9-35-21-5-7-25(39)33(35)43-31-27(35)17(15-23(21)37)13-19(29(31)41-3)20-14-18-16-24-22-6-8-26(40)34-36(22,10-12-38(24)2)28(18)32(44-34)30(20)42-4/h5-8,13-14,21-26,33-34,39-40H,9-12,15-16H2,1-4H3/t21-,22-,23+,24+,25-,26-,33-,34-,35-,36-/m0/s1
InChIKey
OOMWWUFQMYGNDH-SXWORITFSA-N
Compound name
(4R,4aR,7S,7aR,12bS)-10-[(4R,4aR,7S,7aR,12bS)-7-hydroxy-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-10-yl]-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

596.28864 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.29592 228.2
[M+Na]+ 619.27786 230.2
[M-H]- 595.28136 232.4
[M+NH4]+ 614.32246 237.6
[M+K]+ 635.25180 226.1
[M+H-H2O]+ 579.28590 212.6
[M+HCOO]- 641.28684 219.5
[M+CH3COO]- 655.30249 230.0
[M+Na-2H]- 617.26331 222.0
[M]+ 596.28809 228.6
[M]- 596.28919 228.6
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

patents stripe