PubChemLite - Naloxone benzoylhydrazone (C26H27N3O4)

Structural Information

Molecular Formula

SMILES

C=CCN1CC[C@]23[C@@H]4/C(=N/NC(=O)C5=CC=CC=C5)/CC[C@]2([C@H]1CC6=C3C(=C(C=C6)O)O4)O

InChI

InChI=1S/C26H27N3O4/c1-2-13-29-14-12-25-21-17-8-9-19(30)22(21)33-23(25)18(10-11-26(25,32)20(29)15-17)27-28-24(31)16-6-4-3-5-7-16/h2-9,20,23,30,32H,1,10-15H2,(H,28,31)/b27-18+/t20-,23+,25+,26-/m1/s1

InChIKey

AKXCFAYOTIEFOH-XTNAHFASSA-N

Compound name

N-[(E)-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]benzamide

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]+	446.20744	205.2
[M+Na]+	468.18938	214.7
[M+NH4]+	463.23398	215.1
[M+K]+	484.16332	205.7
[M-H]-	444.19288	209.9
[M+Na-2H]-	466.17483	207.6
[M]+	445.19961	207.9
[M]-	445.20071	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.20744

205.2

[M+Na]+

468.18938

214.7

[M+NH4]+

463.23398

215.1

[M+K]+

484.16332

205.7

[M-H]-

444.19288

209.9

[M+Na-2H]-

466.17483

207.6

[M]+

445.19961

207.9

[M]-

445.20071

207.9

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

Naloxone benzoylhydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe