PubChemLite - Tejedine (C38H40N2O9)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC(=C(C(=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C(=O)OC)O)OC5=C(C=C6CCN(C(=O)C6=C5)C)OC)OC)OC

InChI

InChI=1S/C38H40N2O9/c1-39-15-14-24-19-33(45-4)35(46-5)36(49-32-21-27-23(18-31(32)44-3)13-16-40(2)37(27)42)34(24)28(39)17-22-7-10-26(11-8-22)48-30-20-25(38(43)47-6)9-12-29(30)41/h7-12,18-21,28,41H,13-17H2,1-6H3

InChIKey

ZDYMPVYROQQXLO-UHFFFAOYSA-N

Compound name

methyl 3-[4-[[6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-hydroxybenzoate

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]+	669.28068	265.9
[M+Na]+	691.26262	268.8
[M-H]-	667.26612	274.8
[M+NH4]+	686.30722	262.5
[M+K]+	707.23656	266.7
[M+H-H2O]+	651.27066	249.3
[M+HCOO]-	713.27160	272.4
[M+CH3COO]-	727.28725	277.6
[M+Na-2H]-	689.24807	259.4
[M]+	668.27285	272.1
[M]-	668.27395	272.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.28068

265.9

[M+Na]+

691.26262

268.8

[M-H]-

667.26612

274.8

[M+NH4]+

686.30722

262.5

[M+K]+

707.23656

266.7

[M+H-H2O]+

651.27066

249.3

[M+HCOO]-

713.27160

272.4

[M+CH3COO]-

727.28725

277.6

[M+Na-2H]-

689.24807

259.4

[M]+

668.27285

272.1

[M]-

668.27395

272.1

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

Tejedine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe