PubChemLite - 6466-31-5 (C19H24N8O2S2)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)N(C1=S)C)NC(=N2)CCCCCC3=NC4=C(N3)C(=O)N(C(=S)N4C)C

InChI

InChI=1S/C19H24N8O2S2/c1-24-14-12(16(28)26(3)18(24)30)20-10(22-14)8-6-5-7-9-11-21-13-15(23-11)25(2)19(31)27(4)17(13)29/h5-9H2,1-4H3,(H,20,22)(H,21,23)

InChIKey

BCADCRQRLZMCMC-UHFFFAOYSA-N

Compound name

8-[5-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)pentyl]-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one

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]+	461.15364	212.2
[M+Na]+	483.13558	230.2
[M-H]-	459.13908	212.3
[M+NH4]+	478.18018	218.0
[M+K]+	499.10952	218.1
[M+H-H2O]+	443.14362	207.2
[M+HCOO]-	505.14456	216.8
[M+CH3COO]-	519.16021	220.2
[M+Na-2H]-	481.12103	206.1
[M]+	460.14581	222.5
[M]-	460.14691	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.15364

212.2

[M+Na]+

483.13558

230.2

[M-H]-

459.13908

212.3

[M+NH4]+

478.18018

218.0

[M+K]+

499.10952

218.1

[M+H-H2O]+

443.14362

207.2

[M+HCOO]-

505.14456

216.8

[M+CH3COO]-

519.16021

220.2

[M+Na-2H]-

481.12103

206.1

[M]+

460.14581

222.5

[M]-

460.14691

222.5

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

6466-31-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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