CID 6912268

(-)-17-(3-methylpent-2-en-4-ynyl)morphinan-3-ol tartrate

Structural Information

Molecular Formula
C22H27NO
SMILES
C/C(=C\CN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)O)/C#C
InChI
InChI=1S/C22H27NO/c1-3-16(2)9-12-23-13-11-22-10-5-4-6-19(22)21(23)14-17-7-8-18(24)15-20(17)22/h1,7-9,15,19,21,24H,4-6,10-14H2,2H3/b16-9+/t19-,21+,22+/m0/s1
InChIKey
YIKSSYMTVRSJBE-XVQCIPBASA-N
Compound name
(1R,9R,10R)-17-[(E)-3-methylpent-2-en-4-ynyl]-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

321.20926 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.21654 181.9
[M+Na]+ 344.19848 189.4
[M-H]- 320.20198 181.8
[M+NH4]+ 339.24308 196.5
[M+K]+ 360.17242 176.9
[M+H-H2O]+ 304.20652 167.8
[M+HCOO]- 366.20746 185.6
[M+CH3COO]- 380.22311 187.9
[M+Na-2H]- 342.18393 182.0
[M]+ 321.20871 169.5
[M]- 321.20981 169.5
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.