CID 6446629

(-)-n,n'-2-butenylenebis(3-hydroxymorphinan) dihydrochloride

Structural Information

Molecular Formula
C36H46N2O2
SMILES
C1CCC23CCN(C(C2C1)CC4=C3C=C(C=C4)O)C/C=C/CN5CCC67CCCCC6C5CC8=C7C=C(C=C8)O
InChI
InChI=1S/C36H46N2O2/c39-27-11-9-25-21-33-29-7-1-3-13-35(29,31(25)23-27)15-19-37(33)17-5-6-18-38-20-16-36-14-4-2-8-30(36)34(38)22-26-10-12-28(40)24-32(26)36/h5-6,9-12,23-24,29-30,33-34,39-40H,1-4,7-8,13-22H2/b6-5+
InChIKey
BYDAIAZKBSLVJW-AATRIKPKSA-N
Compound name
17-[(E)-4-(4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl)but-2-enyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.35596 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.36324 232.8
[M+Na]+ 561.34518 230.7
[M-H]- 537.34868 233.4
[M+NH4]+ 556.38978 240.1
[M+K]+ 577.31912 220.3
[M+H-H2O]+ 521.35322 213.1
[M+HCOO]- 583.35416 225.1
[M+CH3COO]- 597.36981 231.8
[M+Na-2H]- 559.33063 228.7
[M]+ 538.35541 217.2
[M]- 538.35651 217.2
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.