PubChemLite - Chembl3143167 (C24H37ClN2O6)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C3C=C(OC3=NC2=O)CCCCCCCCCOCCCCCl)CO)O

InChI

InChI=1S/C24H37ClN2O6/c25-11-7-9-13-31-12-8-5-3-1-2-4-6-10-19-14-18-16-27(24(30)26-23(18)32-19)22-15-20(29)21(17-28)33-22/h14,16,20-22,28-29H,1-13,15,17H2/t20-,21+,22+/m0/s1

InChIKey

GJBQFZOXNXIHIN-BHDDXSALSA-N

Compound name

6-[9-(4-chlorobutoxy)nonyl]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-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]+	485.24128	218.5
[M+Na]+	507.22322	224.3
[M-H]-	483.22672	221.4
[M+NH4]+	502.26782	225.2
[M+K]+	523.19716	219.8
[M+H-H2O]+	467.23126	210.5
[M+HCOO]-	529.23220	228.2
[M+CH3COO]-	543.24785	231.6
[M+Na-2H]-	505.20867	214.6
[M]+	484.23345	230.0
[M]-	484.23455	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.24128

218.5

[M+Na]+

507.22322

224.3

[M-H]-

483.22672

221.4

[M+NH4]+

502.26782

225.2

[M+K]+

523.19716

219.8

[M+H-H2O]+

467.23126

210.5

[M+HCOO]-

529.23220

228.2

[M+CH3COO]-

543.24785

231.6

[M+Na-2H]-

505.20867

214.6

[M]+

484.23345

230.0

[M]-

484.23455

230.0

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

Chembl3143167

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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