CID 6602227

(-)-17-(p-nitrophenethyl)morphinan-3-ol hydrochloride

Structural Information

Molecular Formula
C24H28N2O3
SMILES
C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)O)CCC5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C24H28N2O3/c27-20-9-6-18-15-23-21-3-1-2-11-24(21,22(18)16-20)12-14-25(23)13-10-17-4-7-19(8-5-17)26(28)29/h4-9,16,21,23,27H,1-3,10-15H2/t21-,23+,24+/m0/s1
InChIKey
NIENDUOHKDZZMH-QPTUXGOLSA-N
Compound name
(1R,9R,10R)-17-[2-(4-nitrophenyl)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

392.21 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.21728 194.0
[M+Na]+ 415.19922 195.2
[M-H]- 391.20272 198.2
[M+NH4]+ 410.24382 205.6
[M+K]+ 431.17316 184.9
[M+H-H2O]+ 375.20726 186.5
[M+HCOO]- 437.20820 203.7
[M+CH3COO]- 451.22385 216.6
[M+Na-2H]- 413.18467 198.4
[M]+ 392.20945 185.5
[M]- 392.21055 185.5
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.