CID 6602247

(-)-17-(3,4,5-trimethoxyphenethyl)morphinan-3-ol hydrochloride

Structural Information

Molecular Formula
C27H35NO4
SMILES
COC1=CC(=CC(=C1OC)OC)CCN2CC[C@]34CCCC[C@H]3[C@H]2CC5=C4C=C(C=C5)O
InChI
InChI=1S/C27H35NO4/c1-30-24-14-18(15-25(31-2)26(24)32-3)9-12-28-13-11-27-10-5-4-6-21(27)23(28)16-19-7-8-20(29)17-22(19)27/h7-8,14-15,17,21,23,29H,4-6,9-13,16H2,1-3H3/t21-,23+,27+/m0/s1
InChIKey
CYRWLQIBNVIATA-VBANMALSSA-N
Compound name
(1R,9R,10R)-17-[2-(3,4,5-trimethoxyphenyl)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

1
Patents

437.25662 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.263896 210.3
[M+Na]+ 460.245838 213.9
[M-H]- 436.249344 214.9
[M+NH4]+ 455.290443 221.7
[M+K]+ 476.219778 208.6
[M+H-H2O]+ 420.253880 198.0
[M+HCOO]- 482.254821 218.4
[M+CH3COO]- 496.270471 216.3
[M+Na-2H]- 458.231286 210.2
[M]+ 437.25607142 208.8
[M]- 437.25716858 208.8
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.