Morphinan-3-ol, 17-cinnamyl-, hydrobromide, (-)- (C25H29NO)

Structural Information

Molecular Formula

SMILES

C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)O)C/C=C/C5=CC=CC=C5

InChI

InChI=1S/C25H29NO/c27-21-12-11-20-17-24-22-10-4-5-13-25(22,23(20)18-21)14-16-26(24)15-6-9-19-7-2-1-3-8-19/h1-3,6-9,11-12,18,22,24,27H,4-5,10,13-17H2/b9-6+/t22-,24+,25+/m0/s1

InChIKey

RHXWRAJJNXSLRD-HMSDJMSESA-N

Compound name

(1R,9R,10R)-17-[(E)-3-phenylprop-2-enyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-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]+	360.232176	190.5
[M+Na]+	382.214118	193.4
[M-H]-	358.217624	194.6
[M+NH4]+	377.258723	204.6
[M+K]+	398.188058	185.2
[M+H-H2O]+	342.222160	178.5
[M+HCOO]-	404.223101	199.4
[M+CH3COO]-	418.238751	197.0
[M+Na-2H]-	380.199566	192.8
[M]+	359.22435142	182.0
[M]-	359.22544858	182.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.232176

190.5

[M+Na]+

382.214118

193.4

[M-H]-

358.217624

194.6

[M+NH4]+

377.258723

204.6

[M+K]+

398.188058

185.2

[M+H-H2O]+

342.222160

178.5

[M+HCOO]-

404.223101

199.4

[M+CH3COO]-

418.238751

197.0

[M+Na-2H]-

380.199566

192.8

[M]+

359.22435142

182.0

[M]-

359.22544858

182.0

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

Morphinan-3-ol, 17-cinnamyl-, hydrobromide, (-)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe