CID 5745681

Benzyldihydrodesoxymorphine-d

Structural Information

Molecular Formula
C24H27NO2
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OCC6=CC=CC=C6)O[C@H]3CCC4
InChI
InChI=1S/C24H27NO2/c1-25-13-12-24-18-8-5-9-21(24)27-23-20(26-15-16-6-3-2-4-7-16)11-10-17(22(23)24)14-19(18)25/h2-4,6-7,10-11,18-19,21H,5,8-9,12-15H2,1H3/t18-,19+,21-,24+/m0/s1
InChIKey
RLNXZCRXJHNVQY-FPRSRYDQSA-N
Compound name
(4R,4aR,7aS,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.2042 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.21148 185.7
[M+Na]+ 384.19342 190.0
[M-H]- 360.19692 192.0
[M+NH4]+ 379.23802 202.5
[M+K]+ 400.16736 184.7
[M+H-H2O]+ 344.20146 174.1
[M+HCOO]- 406.20240 194.6
[M+CH3COO]- 420.21805 193.8
[M+Na-2H]- 382.17887 188.0
[M]+ 361.20365 183.5
[M]- 361.20475 183.5
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.