CID 5311018

Beta-funaltrexamine

Structural Information

Molecular Formula
C25H30N2O6
SMILES
COC(=O)/C=C/C(=O)N[C@@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O
InChI
InChI=1S/C25H30N2O6/c1-32-20(30)7-6-19(29)26-16-8-9-25(31)18-12-15-4-5-17(28)22-21(15)24(25,23(16)33-22)10-11-27(18)13-14-2-3-14/h4-7,14,16,18,23,28,31H,2-3,8-13H2,1H3,(H,26,29)/b7-6+/t16-,18-,23+,24+,25-/m1/s1
InChIKey
PQKHESYTSKMWFP-WZJCLRDWSA-N
Compound name
methyl (E)-4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-oxobut-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

546
References

1010
Patents

454.2104 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.21768 201.6
[M+Na]+ 477.19962 205.9
[M-H]- 453.20312 205.1
[M+NH4]+ 472.24422 210.3
[M+K]+ 493.17356 201.9
[M+H-H2O]+ 437.20766 194.8
[M+HCOO]- 499.20860 204.7
[M+CH3COO]- 513.22425 207.0
[M+Na-2H]- 475.18507 202.6
[M]+ 454.20985 203.9
[M]- 454.21095 203.9
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.