PubChemLite - Chembl3143173 (C25H40N2O6)

Structural Information

Molecular Formula

SMILES

CCCCCOCCCCCCCCCC1=CC2=CN(C(=O)N=C2O1)[C@H]3C[C@@H]([C@H](O3)CO)O

InChI

InChI=1S/C25H40N2O6/c1-2-3-10-13-31-14-11-8-6-4-5-7-9-12-20-15-19-17-27(25(30)26-24(19)32-20)23-16-21(29)22(18-28)33-23/h15,17,21-23,28-29H,2-14,16,18H2,1H3/t21-,22+,23+/m0/s1

InChIKey

LCAUJHWFNITUBU-YTFSRNRJSA-N

Compound name

3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(9-pentoxynonyl)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]+	465.29592	215.9
[M+Na]+	487.27786	220.6
[M-H]-	463.28136	218.8
[M+NH4]+	482.32246	222.5
[M+K]+	503.25180	217.4
[M+H-H2O]+	447.28590	207.5
[M+HCOO]-	509.28684	229.9
[M+CH3COO]-	523.30249	231.1
[M+Na-2H]-	485.26331	212.1
[M]+	464.28809	225.8
[M]-	464.28919	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.29592

215.9

[M+Na]+

487.27786

220.6

[M-H]-

463.28136

218.8

[M+NH4]+

482.32246

222.5

[M+K]+

503.25180

217.4

[M+H-H2O]+

447.28590

207.5

[M+HCOO]-

509.28684

229.9

[M+CH3COO]-

523.30249

231.1

[M+Na-2H]-

485.26331

212.1

[M]+

464.28809

225.8

[M]-

464.28919

225.8

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

Chembl3143173

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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