PubChemLite - Benzhydrocodone (C25H25NO4)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=CC4)OC(=O)C6=CC=CC=C6

InChI

InChI=1S/C25H25NO4/c1-26-13-12-25-17-9-11-20(29-24(27)15-6-4-3-5-7-15)23(25)30-22-19(28-2)10-8-16(21(22)25)14-18(17)26/h3-8,10-11,17-18,23H,9,12-14H2,1-2H3/t17-,18+,23-,25-/m0/s1

InChIKey

VPMRSLWWUXNYRY-PJCFOSJUSA-N

Compound name

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

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]+	404.18562	195.2
[M+Na]+	426.16756	200.4
[M-H]-	402.17106	202.2
[M+NH4]+	421.21216	210.3
[M+K]+	442.14150	196.5
[M+H-H2O]+	386.17560	184.0
[M+HCOO]-	448.17654	204.5
[M+CH3COO]-	462.19219	203.3
[M+Na-2H]-	424.15301	196.9
[M]+	403.17779	196.8
[M]-	403.17889	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.18562

195.2

[M+Na]+

426.16756

200.4

[M-H]-

402.17106

202.2

[M+NH4]+

421.21216

210.3

[M+K]+

442.14150

196.5

[M+H-H2O]+

386.17560

184.0

[M+HCOO]-

448.17654

204.5

[M+CH3COO]-

462.19219

203.3

[M+Na-2H]-

424.15301

196.9

[M]+

403.17779

196.8

[M]-

403.17889

196.8

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

Benzhydrocodone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe