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]+ 423.19145 194.2
[M+Na]+ 445.17339 197.6
[M-H]- 421.17689 199.2
[M+NH4]+ 440.21799 209.2
[M+K]+ 461.14733 194.6
[M+H-H2O]+ 405.18143 186.6
[M+HCOO]- 467.18237 199.9
[M+CH3COO]- 481.19802 201.1
[M+Na-2H]- 443.15884 195.0
[M]+ 422.18362 192.6
[M]- 422.18472 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.