PubChemLite - 74405-46-2 (C39H41N5O10)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)NC1=NC2=C(C(=O)N1)N=CN2C3CC(C(O3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)OC(=O)CCC(=O)O

InChI

InChI=1S/C39H41N5O10/c1-23(2)36(48)42-38-41-35-34(37(49)43-38)40-22-44(35)31-20-29(54-33(47)19-18-32(45)46)30(53-31)21-52-39(24-8-6-5-7-9-24,25-10-14-27(50-3)15-11-25)26-12-16-28(51-4)17-13-26/h5-17,22-23,29-31H,18-21H2,1-4H3,(H,45,46)(H2,41,42,43,48,49)

InChIKey

XQFLSGUZSODAOB-UHFFFAOYSA-N

Compound name

4-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid

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]+	740.29262	259.0
[M+Na]+	762.27456	257.4
[M-H]-	738.27806	269.5
[M+NH4]+	757.31916	249.7
[M+K]+	778.24850	258.1
[M+H-H2O]+	722.28260	247.1
[M+HCOO]-	784.28354	266.0
[M+CH3COO]-	798.29919	282.1
[M+Na-2H]-	760.26001	252.9
[M]+	739.28479	272.0
[M]-	739.28589	272.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

740.29262

259.0

[M+Na]+

762.27456

257.4

[M-H]-

738.27806

269.5

[M+NH4]+

757.31916

249.7

[M+K]+

778.24850

258.1

[M+H-H2O]+

722.28260

247.1

[M+HCOO]-

784.28354

266.0

[M+CH3COO]-

798.29919

282.1

[M+Na-2H]-

760.26001

252.9

[M]+

739.28479

272.0

[M]-

739.28589

272.0

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

74405-46-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe