PubChemLite - Beta-funaltrexamine (C25H30N2O6)

Structural Information

Molecular Formula

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

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]+	455.21768	205.1
[M+Na]+	477.19962	214.3
[M+NH4]+	472.24422	214.6
[M+K]+	493.17356	208.9
[M-H]-	453.20312	214.5
[M+Na-2H]-	475.18507	207.1
[M]+	454.20985	210.2
[M]-	454.21095	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.21768

205.1

[M+Na]+

477.19962

214.3

[M+NH4]+

472.24422

214.6

[M+K]+

493.17356

208.9

[M-H]-

453.20312

214.5

[M+Na-2H]-

475.18507

207.1

[M]+

454.20985

210.2

[M]-

454.21095

210.2

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

Beta-funaltrexamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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