CID 6602221

Morphinan-3-ol, 17-(3,4-methylenedioxy)phenethyl-, hydrochloride, (-)-

Structural Information

Molecular Formula
C25H29NO3
SMILES
C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)O)CCC5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C25H29NO3/c27-19-6-5-18-14-22-20-3-1-2-9-25(20,21(18)15-19)10-12-26(22)11-8-17-4-7-23-24(13-17)29-16-28-23/h4-7,13,15,20,22,27H,1-3,8-12,14,16H2/t20-,22+,25+/m0/s1
InChIKey
JSQINMAOTHBFJL-NIRIFSCTSA-N
Compound name
(1R,9R,10R)-17-[2-(1,3-benzodioxol-5-yl)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

391.21475 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.22203 192.5
[M+Na]+ 414.20397 196.4
[M-H]- 390.20747 199.3
[M+NH4]+ 409.24857 205.5
[M+K]+ 430.17791 191.8
[M+H-H2O]+ 374.21201 181.4
[M+HCOO]- 436.21295 198.8
[M+CH3COO]- 450.22860 199.7
[M+Na-2H]- 412.18942 193.7
[M]+ 391.21420 187.5
[M]- 391.21530 187.5
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.