PubChemLite - O-methylsomniferine (C37H38N2O7)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4C(=O)C(=C[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O)[C@@H]6C[C@]78[C@@H]9C(=CC=C7[C@H](N6C)CC1=C8C(=C(C=C1)OC)O9)OC

InChI

InChI=1S/C37H38N2O7/c1-38-13-12-36-29-19-7-10-25(43-4)32(29)46-34(36)30(40)20(16-37(36,41)27(38)15-19)23-17-35-21-8-11-26(44-5)33(35)45-31-24(42-3)9-6-18(28(31)35)14-22(21)39(23)2/h6-11,16,22-23,27,33-34,41H,12-15,17H2,1-5H3/t22-,23+,27-,33+,34+,35+,36+,37-/m1/s1

InChIKey

ZBLRQFTWSKSLFD-LKNBYEBDSA-N

Compound name

(4R,4aS,7aR,12bS)-6-[(2S,4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-2-yl]-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

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]+	623.27518	231.3
[M+Na]+	645.25712	235.3
[M-H]-	621.26062	237.1
[M+NH4]+	640.30172	242.0
[M+K]+	661.23106	232.1
[M+H-H2O]+	605.26516	213.9
[M+HCOO]-	667.26610	225.1
[M+CH3COO]-	681.28175	234.1
[M+Na-2H]-	643.24257	227.4
[M]+	622.26735	235.7
[M]-	622.26845	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.27518

231.3

[M+Na]+

645.25712

235.3

[M-H]-

621.26062

237.1

[M+NH4]+

640.30172

242.0

[M+K]+

661.23106

232.1

[M+H-H2O]+

605.26516

213.9

[M+HCOO]-

667.26610

225.1

[M+CH3COO]-

681.28175

234.1

[M+Na-2H]-

643.24257

227.4

[M]+

622.26735

235.7

[M]-

622.26845

235.7

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

O-methylsomniferine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe