PubChemLite - 61526-72-5 (C40H55N5O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)C(C(=O)NC2=C(C=CC(=C2)OC)OC)N3C=NC4=C3C(=O)N(C(=O)N4C)C

InChI

InChI=1S/C40H55N5O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-52-30-22-20-29(21-23-30)36(46)34(38(47)42-32-27-31(50-4)24-25-33(32)51-5)45-28-41-37-35(45)39(48)44(3)40(49)43(37)2/h20-25,27-28,34H,6-19,26H2,1-5H3,(H,42,47)

InChIKey

FJFXGJOXMKWQLB-UHFFFAOYSA-N

Compound name

N-(2,5-dimethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-(4-hexadecoxyphenyl)-3-oxopropanamide

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]+	718.41744	279.4
[M+Na]+	740.39938	281.0
[M-H]-	716.40288	284.0
[M+NH4]+	735.44398	273.6
[M+K]+	756.37332	275.5
[M+H-H2O]+	700.40742	264.7
[M+HCOO]-	762.40836	291.6
[M+CH3COO]-	776.42401	288.3
[M+Na-2H]-	738.38483	271.1
[M]+	717.40961	293.7
[M]-	717.41071	293.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

718.41744

279.4

[M+Na]+

740.39938

281.0

[M-H]-

716.40288

284.0

[M+NH4]+

735.44398

273.6

[M+K]+

756.37332

275.5

[M+H-H2O]+

700.40742

264.7

[M+HCOO]-

762.40836

291.6

[M+CH3COO]-

776.42401

288.3

[M+Na-2H]-

738.38483

271.1

[M]+

717.40961

293.7

[M]-

717.41071

293.7

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

61526-72-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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