PubChemLite - 326919-06-6 (C23H20Cl2N4O5S)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)C3=CC=C(C=C3)Cl)CC(COC4=CC=C(C=C4)Cl)O

InChI

InChI=1S/C23H20Cl2N4O5S/c1-28-20-19(21(32)27-22(28)33)29(10-16(30)11-34-17-8-6-15(25)7-9-17)23(26-20)35-12-18(31)13-2-4-14(24)5-3-13/h2-9,16,30H,10-12H2,1H3,(H,27,32,33)

InChIKey

FDBPRPIOJHUUEQ-UHFFFAOYSA-N

Compound name

7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-methylpurine-2,6-dione

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]+	535.06044	214.3
[M+Na]+	557.04238	225.2
[M-H]-	533.04588	218.6
[M+NH4]+	552.08698	218.2
[M+K]+	573.01632	217.2
[M+H-H2O]+	517.05042	205.7
[M+HCOO]-	579.05136	215.6
[M+CH3COO]-	593.06701	221.3
[M+Na-2H]-	555.02783	211.4
[M]+	534.05261	225.2
[M]-	534.05371	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.06044

214.3

[M+Na]+

557.04238

225.2

[M-H]-

533.04588

218.6

[M+NH4]+

552.08698

218.2

[M+K]+

573.01632

217.2

[M+H-H2O]+

517.05042

205.7

[M+HCOO]-

579.05136

215.6

[M+CH3COO]-

593.06701

221.3

[M+Na-2H]-

555.02783

211.4

[M]+

534.05261

225.2

[M]-

534.05371

225.2

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

326919-06-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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