PubChemLite - Methyldihydromorphine (C18H23NO3)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CC[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3C)O

InChI

InChI=1S/C18H23NO3/c1-17(21)6-5-11-12-9-10-3-4-13(20)15-14(10)18(11,16(17)22-15)7-8-19(12)2/h3-4,11-12,16,20-21H,5-9H2,1-2H3/t11-,12+,16-,17-,18-/m0/s1

InChIKey

NBKVWIJQJMEQLE-NGTWOADLSA-N

Compound name

(4R,4aR,7S,7aR,12bS)-3,7-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

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]+	302.17508	169.8
[M+Na]+	324.15702	176.9
[M-H]-	300.16052	171.7
[M+NH4]+	319.20162	190.9
[M+K]+	340.13096	172.5
[M+H-H2O]+	284.16506	162.0
[M+HCOO]-	346.16600	176.6
[M+CH3COO]-	360.18165	179.2
[M+Na-2H]-	322.14247	173.9
[M]+	301.16725	167.7
[M]-	301.16835	167.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

302.17508

169.8

[M+Na]+

324.15702

176.9

[M-H]-

300.16052

171.7

[M+NH4]+

319.20162

190.9

[M+K]+

340.13096

172.5

[M+H-H2O]+

284.16506

162.0

[M+HCOO]-

346.16600

176.6

[M+CH3COO]-

360.18165

179.2

[M+Na-2H]-

322.14247

173.9

[M]+

301.16725

167.7

[M]-

301.16835

167.7

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

Methyldihydromorphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe