PubChemLite - Benzylmorphine (C24H25NO3)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OCC6=CC=CC=C6)O[C@H]3[C@H](C=C4)O

InChI

InChI=1S/C24H25NO3/c1-25-12-11-24-17-8-9-19(26)23(24)28-22-20(27-14-15-5-3-2-4-6-15)10-7-16(21(22)24)13-18(17)25/h2-10,17-19,23,26H,11-14H2,1H3/t17-,18+,19-,23-,24-/m0/s1

InChIKey

RDJGWRFTDZZXSM-RNWLQCGYSA-N

Compound name

(4R,4aR,7S,7aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

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]+	376.19072	190.5
[M+Na]+	398.17266	204.9
[M+NH4]+	393.21726	202.2
[M+K]+	414.14660	195.7
[M-H]-	374.17616	196.8
[M+Na-2H]-	396.15811	194.2
[M]+	375.18289	194.7
[M]-	375.18399	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.19072

190.5

[M+Na]+

398.17266

204.9

[M+NH4]+

393.21726

202.2

[M+K]+

414.14660

195.7

[M-H]-

374.17616

196.8

[M+Na-2H]-

396.15811

194.2

[M]+

375.18289

194.7

[M]-

375.18399

194.7

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

Benzylmorphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe