CID 56843805

N,n'-2-butynylenebis(morphinium iodide)

Structural Information

Molecular Formula
C38H42N2O6
SMILES
C[N+]1(CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O)CC#CC[N+]6(CC[C@]78[C@@H]9[C@H]6CC1=C7C(=C(C=C1)O)O[C@H]8[C@H](C=C9)O)C
InChI
InChI=1S/C38H40N2O6/c1-39(17-13-37-23-7-11-29(43)35(37)45-33-27(41)9-5-21(31(33)37)19-25(23)39)15-3-4-16-40(2)18-14-38-24-8-12-30(44)36(38)46-34-28(42)10-6-22(32(34)38)20-26(24)40/h5-12,23-26,29-30,35-36,43-44H,13-20H2,1-2H3/p+2/t23-,24-,25+,26+,29-,30-,35-,36-,37-,38-,39?,40?/m0/s1
InChIKey
JFOLVLQAXRXOQG-OKCNAFOQSA-P
Compound name
(4R,4aR,7S,7aR,12bS)-3-[4-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]but-2-ynyl]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.30426 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.31154 231.2
[M+Na]+ 645.29348 238.9
[M-H]- 621.29698 231.3
[M+NH4]+ 640.33808 240.6
[M+K]+ 661.26742 211.8
[M+H-H2O]+ 605.30152 214.5
[M+HCOO]- 667.30246 217.7
[M+CH3COO]- 681.31811 230.7
[M+Na-2H]- 643.27893 230.9
[M]+ 622.30371 222.7
[M]- 622.30481 222.7
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.