PubChemLite - 313470-71-2 (C22H27ClN4O6S)

Structural Information

Molecular Formula

SMILES

CCCCCOC(=O)CSC1=NC2=C(N1CC(COC3=CC=C(C=C3)Cl)O)C(=O)NC(=O)N2C

InChI

InChI=1S/C22H27ClN4O6S/c1-3-4-5-10-32-17(29)13-34-22-24-19-18(20(30)25-21(31)26(19)2)27(22)11-15(28)12-33-16-8-6-14(23)7-9-16/h6-9,15,28H,3-5,10-13H2,1-2H3,(H,25,30,31)

InChIKey

WGBJLCYZAYHIAK-UHFFFAOYSA-N

Compound name

pentyl 2-[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate

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]+	511.14125	214.3
[M+Na]+	533.12319	223.2
[M-H]-	509.12669	215.3
[M+NH4]+	528.16779	218.8
[M+K]+	549.09713	216.5
[M+H-H2O]+	493.13123	205.9
[M+HCOO]-	555.13217	219.8
[M+CH3COO]-	569.14782	234.7
[M+Na-2H]-	531.10864	210.9
[M]+	510.13342	227.0
[M]-	510.13452	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.14125

214.3

[M+Na]+

533.12319

223.2

[M-H]-

509.12669

215.3

[M+NH4]+

528.16779

218.8

[M+K]+

549.09713

216.5

[M+H-H2O]+

493.13123

205.9

[M+HCOO]-

555.13217

219.8

[M+CH3COO]-

569.14782

234.7

[M+Na-2H]-

531.10864

210.9

[M]+

510.13342

227.0

[M]-

510.13452

227.0

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

313470-71-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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