PubChemLite - Ar-709 (C27H27ClN6O4)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)CC3=CC4=C(O3)C(=C(C=C4CC5=CN=C(N=C5N)N)OC)OC

InChI

InChI=1S/C27H27ClN6O4/c1-34(2)26(35)22-19(18-9-15(28)5-6-20(18)32-22)11-16-10-17-13(7-14-12-31-27(30)33-25(14)29)8-21(36-3)24(37-4)23(17)38-16/h5-6,8-10,12,32H,7,11H2,1-4H3,(H4,29,30,31,33)

InChIKey

ASSNCSVJAZEMQG-UHFFFAOYSA-N

Compound name

5-chloro-3-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-6,7-dimethoxy-1-benzofuran-2-yl]methyl]-N,N-dimethyl-1H-indole-2-carboxamide

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]+	535.18548	232.4
[M+Na]+	557.16742	242.8
[M-H]-	533.17092	242.9
[M+NH4]+	552.21202	238.3
[M+K]+	573.14136	237.9
[M+H-H2O]+	517.17546	222.6
[M+HCOO]-	579.17640	248.0
[M+CH3COO]-	593.19205	240.5
[M+Na-2H]-	555.15287	229.7
[M]+	534.17765	243.2
[M]-	534.17875	243.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.18548

232.4

[M+Na]+

557.16742

242.8

[M-H]-

533.17092

242.9

[M+NH4]+

552.21202

238.3

[M+K]+

573.14136

237.9

[M+H-H2O]+

517.17546

222.6

[M+HCOO]-

579.17640

248.0

[M+CH3COO]-

593.19205

240.5

[M+Na-2H]-

555.15287

229.7

[M]+

534.17765

243.2

[M]-

534.17875

243.2

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

Ar-709

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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