CID 6602236

Morphinan-3-ol, 17-(2-biphenylylethyl)-, hydrochloride, (-)-

Structural Information

Molecular Formula
C30H33NO
SMILES
C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)O)CCC5=CC=C(C=C5)C6=CC=CC=C6
InChI
InChI=1S/C30H33NO/c32-26-14-13-25-20-29-27-8-4-5-16-30(27,28(25)21-26)17-19-31(29)18-15-22-9-11-24(12-10-22)23-6-2-1-3-7-23/h1-3,6-7,9-14,21,27,29,32H,4-5,8,15-20H2/t27-,29+,30+/m0/s1
InChIKey
XIIYJXGKJLBSRJ-GNSPLJBXSA-N
Compound name
(1R,9R,10R)-17-[2-(4-phenylphenyl)ethyl]-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

423.25623 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.26351 208.1
[M+Na]+ 446.24545 210.4
[M-H]- 422.24895 214.8
[M+NH4]+ 441.29005 218.8
[M+K]+ 462.21939 201.4
[M+H-H2O]+ 406.25349 193.5
[M+HCOO]- 468.25443 216.0
[M+CH3COO]- 482.27008 213.2
[M+Na-2H]- 444.23090 208.9
[M]+ 423.25568 199.3
[M]- 423.25678 199.3
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.