PubChemLite - Morphinan-3-ol, 17-(2-m-anisylethyl)-, hydrochloride, (-)- (C25H31NO2)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)CCN2CC[C@]34CCCC[C@H]3[C@H]2CC5=C4C=C(C=C5)O

InChI

InChI=1S/C25H31NO2/c1-28-21-6-4-5-18(15-21)10-13-26-14-12-25-11-3-2-7-22(25)24(26)16-19-8-9-20(27)17-23(19)25/h4-6,8-9,15,17,22,24,27H,2-3,7,10-14,16H2,1H3/t22-,24+,25+/m0/s1

InChIKey

YTSXGXZPDPVXBD-ICDZXHCJSA-N

Compound name

(1R,9R,10R)-17-[2-(3-methoxyphenyl)ethyl]-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]+	378.24275	195.0
[M+Na]+	400.22469	198.2
[M-H]-	376.22819	199.4
[M+NH4]+	395.26929	208.5
[M+K]+	416.19863	191.4
[M+H-H2O]+	360.23273	182.9
[M+HCOO]-	422.23367	203.7
[M+CH3COO]-	436.24932	201.6
[M+Na-2H]-	398.21014	196.8
[M]+	377.23492	189.1
[M]-	377.23602	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.24275

195.0

[M+Na]+

400.22469

198.2

[M-H]-

376.22819

199.4

[M+NH4]+

395.26929

208.5

[M+K]+

416.19863

191.4

[M+H-H2O]+

360.23273

182.9

[M+HCOO]-

422.23367

203.7

[M+CH3COO]-

436.24932

201.6

[M+Na-2H]-

398.21014

196.8

[M]+

377.23492

189.1

[M]-

377.23602

189.1

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-(2-m-anisylethyl)-, hydrochloride, (-)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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