CID 131699202

Descyclopropylmethyl nalfurafine

Structural Information

Molecular Formula
C24H26N2O5
SMILES
CN([C@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3)O)C(=O)/C=C/C6=COC=C6
InChI
InChI=1S/C24H26N2O5/c1-26(19(28)5-2-14-7-11-30-13-14)16-6-8-24(29)18-12-15-3-4-17(27)21-20(15)23(24,9-10-25-18)22(16)31-21/h2-5,7,11,13,16,18,22,25,27,29H,6,8-10,12H2,1H3/b5-2+/t16-,18+,22-,23-,24+/m0/s1
InChIKey
GFVPOWWGJUNPAE-AEISZGQRSA-N
Compound name
(E)-N-[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.18417 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.191446 194.2
[M+Na]+ 445.173388 197.6
[M-H]- 421.176894 199.2
[M+NH4]+ 440.217993 209.2
[M+K]+ 461.147328 194.6
[M+H-H2O]+ 405.181430 186.6
[M+HCOO]- 467.182371 199.9
[M+CH3COO]- 481.198021 201.1
[M+Na-2H]- 443.158836 195.0
[M]+ 422.18362142 192.6
[M]- 422.18471858 192.6
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.