PubChemLite - Cf1711 (C25H32N2O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC1=CC=C(C=C1)C2=CC3=CN(C(=O)N=C3O2)[C@H]4C[C@@H]([C@H](O4)CO)O

InChI

InChI=1S/C25H32N2O5/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)21-13-19-15-27(25(30)26-24(19)32-21)23-14-20(29)22(16-28)31-23/h9-13,15,20,22-23,28-29H,2-8,14,16H2,1H3/t20-,22+,23+/m0/s1

InChIKey

DIDNACAZXCUUSC-MDNUFGMLSA-N

Compound name

3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-octylphenyl)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]+	441.23838	208.3
[M+Na]+	463.22032	215.5
[M-H]-	439.22382	215.6
[M+NH4]+	458.26492	215.7
[M+K]+	479.19426	211.3
[M+H-H2O]+	423.22836	199.7
[M+HCOO]-	485.22930	223.4
[M+CH3COO]-	499.24495	226.6
[M+Na-2H]-	461.20577	205.1
[M]+	440.23055	214.7
[M]-	440.23165	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.23838

208.3

[M+Na]+

463.22032

215.5

[M-H]-

439.22382

215.6

[M+NH4]+

458.26492

215.7

[M+K]+

479.19426

211.3

[M+H-H2O]+

423.22836

199.7

[M+HCOO]-

485.22930

223.4

[M+CH3COO]-

499.24495

226.6

[M+Na-2H]-

461.20577

205.1

[M]+

440.23055

214.7

[M]-

440.23165

214.7

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

Cf1711

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe