PubChemLite - Asalhydromorphone (C35H31NO9)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=CC=CC=C1C(=O)OC2=CC[C@H]3[C@H]4CC5=C6[C@]3([C@H]2OC6=C(C=C5)OC(=O)C7=CC=CC=C7OC(=O)C)CCN4C

InChI

InChI=1S/C35H31NO9/c1-19(37)41-26-10-6-4-8-22(26)33(39)43-28-14-12-21-18-25-24-13-15-29(32-35(24,16-17-36(25)3)30(21)31(28)45-32)44-34(40)23-9-5-7-11-27(23)42-20(2)38/h4-12,14-15,24-25,32H,13,16-18H2,1-3H3/t24-,25+,32-,35-/m0/s1

InChIKey

XPLFWDWDCNJVCV-ATPTVOOISA-N

Compound name

[(4R,4aR,7aR,12bS)-9-(2-acetyloxybenzoyl)oxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-acetyloxybenzoate

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]+	610.20718	238.9
[M+Na]+	632.18912	239.5
[M-H]-	608.19262	247.7
[M+NH4]+	627.23372	243.6
[M+K]+	648.16306	239.9
[M+H-H2O]+	592.19716	226.0
[M+HCOO]-	654.19810	243.2
[M+CH3COO]-	668.21375	242.7
[M+Na-2H]-	630.17457	235.5
[M]+	609.19935	244.3
[M]-	609.20045	244.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.20718

238.9

[M+Na]+

632.18912

239.5

[M-H]-

608.19262

247.7

[M+NH4]+

627.23372

243.6

[M+K]+

648.16306

239.9

[M+H-H2O]+

592.19716

226.0

[M+HCOO]-

654.19810

243.2

[M+CH3COO]-

668.21375

242.7

[M+Na-2H]-

630.17457

235.5

[M]+

609.19935

244.3

[M]-

609.20045

244.3

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

Asalhydromorphone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe