Einecs 302-834-3 (C40H54ClN5O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)C(C(=O)NC2=CC(=C(C=C2Cl)OC)OC)N3C=NC4=C3C(=O)N(C(=O)N4C)C

InChI

InChI=1S/C40H54ClN5O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-53-29-22-20-28(21-23-29)36(47)34(38(48)43-31-26-33(52-5)32(51-4)25-30(31)41)46-27-42-37-35(46)39(49)45(3)40(50)44(37)2/h20-23,25-27,34H,6-19,24H2,1-5H3,(H,43,48)

InChIKey

VXCAQHXZOMRRMG-UHFFFAOYSA-N

Compound name

N-(2-chloro-4,5-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]+	752.378426	283.9
[M+Na]+	774.360368	287.0
[M-H]-	750.363874	288.8
[M+NH4]+	769.404973	278.1
[M+K]+	790.334308	280.8
[M+H-H2O]+	734.368410	269.8
[M+HCOO]-	796.369351	291.7
[M+CH3COO]-	810.385001	292.3
[M+Na-2H]-	772.345816	274.7
[M]+	751.37060142	301.1
[M]-	751.37169858	301.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

752.378426

283.9

[M+Na]+

774.360368

287.0

[M-H]-

750.363874

288.8

[M+NH4]+

769.404973

278.1

[M+K]+

790.334308

280.8

[M+H-H2O]+

734.368410

269.8

[M+HCOO]-

796.369351

291.7

[M+CH3COO]-

810.385001

292.3

[M+Na-2H]-

772.345816

274.7

[M]+

751.37060142

301.1

[M]-

751.37169858

301.1

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

Einecs 302-834-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe