PubChemLite - Nalmefene (C21H25NO3)

Structural Information

Molecular Formula

SMILES

C=C1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O

InChI

InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,19+,20+,21-/m1/s1

InChIKey

WJBLNOPPDWQMCH-MBPVOVBZSA-N

Compound name

(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

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]+	340.19072	178.7
[M+Na]+	362.17266	186.4
[M-H]-	338.17616	183.4
[M+NH4]+	357.21726	192.8
[M+K]+	378.14660	181.1
[M+H-H2O]+	322.18070	170.8
[M+HCOO]-	384.18164	183.7
[M+CH3COO]-	398.19729	186.8
[M+Na-2H]-	360.15811	181.2
[M]+	339.18289	178.3
[M]-	339.18399	178.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

340.19072

178.7

[M+Na]+

362.17266

186.4

[M-H]-

338.17616

183.4

[M+NH4]+

357.21726

192.8

[M+K]+

378.14660

181.1

[M+H-H2O]+

322.18070

170.8

[M+HCOO]-

384.18164

183.7

[M+CH3COO]-

398.19729

186.8

[M+Na-2H]-

360.15811

181.2

[M]+

339.18289

178.3

[M]-

339.18399

178.3

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

Nalmefene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe