PubChemLite - Nalfurafine (C28H32N2O5)

Structural Information

Molecular Formula

SMILES

CN([C@@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O)C(=O)/C=C/C7=COC=C7

InChI

InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1

InChIKey

XGZZHZMWIXFATA-UEZBDDGYSA-N

Compound name

(E)-N-[(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]-3-(furan-3-yl)-N-methylprop-2-enamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	477.23838	200.9
[M+Na]+	499.22032	205.5
[M-H]-	475.22382	209.7
[M+NH4]+	494.26492	209.7
[M+K]+	515.19426	202.8
[M+H-H2O]+	459.22836	194.1
[M+HCOO]-	521.22930	205.6
[M+CH3COO]-	535.24495	207.4
[M+Na-2H]-	497.20577	200.0
[M]+	476.23055	204.0
[M]-	476.23165	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.23838

200.9

[M+Na]+

499.22032

205.5

[M-H]-

475.22382

209.7

[M+NH4]+

494.26492

209.7

[M+K]+

515.19426

202.8

[M+H-H2O]+

459.22836

194.1

[M+HCOO]-

521.22930

205.6

[M+CH3COO]-

535.24495

207.4

[M+Na-2H]-

497.20577

200.0

[M]+

476.23055

204.0

[M]-

476.23165

204.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nalfurafine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe