PubChemLite - Chembl3143172 (C24H38N2O6)

Structural Information

Molecular Formula

SMILES

CCCCOCCCCCCCCCC1=CC2=CN(C(=O)N=C2O1)[C@H]3C[C@@H]([C@H](O3)CO)O

InChI

InChI=1S/C24H38N2O6/c1-2-3-12-30-13-10-8-6-4-5-7-9-11-19-14-18-16-26(24(29)25-23(18)31-19)22-15-20(28)21(17-27)32-22/h14,16,20-22,27-28H,2-13,15,17H2,1H3/t20-,21+,22+/m0/s1

InChIKey

CDBPOSNNXYVXNX-BHDDXSALSA-N

Compound name

6-(9-butoxynonyl)-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]+	451.28026	211.5
[M+Na]+	473.26220	216.6
[M-H]-	449.26570	214.6
[M+NH4]+	468.30680	218.7
[M+K]+	489.23614	213.6
[M+H-H2O]+	433.27024	203.3
[M+HCOO]-	495.27118	225.9
[M+CH3COO]-	509.28683	228.2
[M+Na-2H]-	471.24765	208.2
[M]+	450.27243	221.1
[M]-	450.27353	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.28026

211.5

[M+Na]+

473.26220

216.6

[M-H]-

449.26570

214.6

[M+NH4]+

468.30680

218.7

[M+K]+

489.23614

213.6

[M+H-H2O]+

433.27024

203.3

[M+HCOO]-

495.27118

225.9

[M+CH3COO]-

509.28683

228.2

[M+Na-2H]-

471.24765

208.2

[M]+

450.27243

221.1

[M]-

450.27353

221.1

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

Chembl3143172

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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