3-methoxy-17-methyl-4-phenoxymorphinan-14-ol (C24H29NO3)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23CCCC[C@]2([C@H]1CC4=C3C(=C(C=C4)OC)OC5=CC=CC=C5)O

InChI

InChI=1S/C24H29NO3/c1-25-15-14-23-12-6-7-13-24(23,26)20(25)16-17-10-11-19(27-2)22(21(17)23)28-18-8-4-3-5-9-18/h3-5,8-11,20,26H,6-7,12-16H2,1-2H3/t20-,23+,24-/m1/s1

InChIKey

YIXCPMSISWSKKS-FGCOXFRFSA-N

Compound name

(1S,9R,10S)-4-methoxy-17-methyl-3-phenoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-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]+	380.222026	194.6
[M+Na]+	402.203968	199.4
[M-H]-	378.207474	199.7
[M+NH4]+	397.248573	210.1
[M+K]+	418.177908	193.8
[M+H-H2O]+	362.212010	182.4
[M+HCOO]-	424.212951	203.9
[M+CH3COO]-	438.228601	201.9
[M+Na-2H]-	400.189416	198.1
[M]+	379.21420142	190.4
[M]-	379.21529858	190.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.222026

194.6

[M+Na]+

402.203968

199.4

[M-H]-

378.207474

199.7

[M+NH4]+

397.248573

210.1

[M+K]+

418.177908

193.8

[M+H-H2O]+

362.212010

182.4

[M+HCOO]-

424.212951

203.9

[M+CH3COO]-

438.228601

201.9

[M+Na-2H]-

400.189416

198.1

[M]+

379.21420142

190.4

[M]-

379.21529858

190.4

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

3-methoxy-17-methyl-4-phenoxymorphinan-14-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe