PubChemLite - 14-cinnamoyloxycodeinone (C27H25NO5)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4C(=O)C=C[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)OC(=O)/C=C/C6=CC=CC=C6

InChI

InChI=1S/C27H25NO5/c1-28-15-14-26-23-18-9-10-20(31-2)24(23)32-25(26)19(29)12-13-27(26,21(28)16-18)33-22(30)11-8-17-6-4-3-5-7-17/h3-13,21,25H,14-16H2,1-2H3/b11-8+/t21-,25+,26+,27-/m1/s1

InChIKey

BWZTYCFJIMYOHI-JKGZCERPSA-N

Compound name

[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-3-phenylprop-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]+	444.18056	204.7
[M+Na]+	466.16250	210.5
[M-H]-	442.16600	211.5
[M+NH4]+	461.20710	219.9
[M+K]+	482.13644	206.1
[M+H-H2O]+	426.17054	192.8
[M+HCOO]-	488.17148	213.6
[M+CH3COO]-	502.18713	212.3
[M+Na-2H]-	464.14795	206.8
[M]+	443.17273	207.2
[M]-	443.17383	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.18056

204.7

[M+Na]+

466.16250

210.5

[M-H]-

442.16600

211.5

[M+NH4]+

461.20710

219.9

[M+K]+

482.13644

206.1

[M+H-H2O]+

426.17054

192.8

[M+HCOO]-

488.17148

213.6

[M+CH3COO]-

502.18713

212.3

[M+Na-2H]-

464.14795

206.8

[M]+

443.17273

207.2

[M]-

443.17383

207.2

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

14-cinnamoyloxycodeinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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