PubChemLite - Guattegaumerine (C36H40N2O6)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC

InChI

InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30-/m1/s1

InChIKey

FDABVSXGAMFQQH-LOYHVIPDSA-N

Compound name

(1R)-1-[[4-[2-hydroxy-5-[[(1R)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-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]+	597.29592	256.1
[M+Na]+	619.27786	272.1
[M+NH4]+	614.32246	261.3
[M+K]+	635.25180	262.7
[M-H]-	595.28136	263.6
[M+Na-2H]-	617.26331	260.8
[M]+	596.28809	260.7
[M]-	596.28919	260.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.29592

256.1

[M+Na]+

619.27786

272.1

[M+NH4]+

614.32246

261.3

[M+K]+

635.25180

262.7

[M-H]-

595.28136

263.6

[M+Na-2H]-

617.26331

260.8

[M]+

596.28809

260.7

[M]-

596.28919

260.7

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

Guattegaumerine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe