PubChemLite - Schembl12913118 (C24H30N2O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCOC1=CC=C(C=C1)C2=CC3=CN(C(=O)N=C3O2)[C@H]4C[C@@H]([C@H](O4)CO)O

InChI

InChI=1S/C24H30N2O6/c1-2-3-4-5-6-11-30-18-9-7-16(8-10-18)20-12-17-14-26(24(29)25-23(17)32-20)22-13-19(28)21(15-27)31-22/h7-10,12,14,19,21-22,27-28H,2-6,11,13,15H2,1H3/t19-,21+,22+/m0/s1

InChIKey

CJPIYZMFUMUDOS-KSEOMHKRSA-N

Compound name

6-(4-heptoxyphenyl)-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]+	443.21768	205.8
[M+Na]+	465.19962	213.0
[M-H]-	441.20312	213.3
[M+NH4]+	460.24422	213.0
[M+K]+	481.17356	209.9
[M+H-H2O]+	425.20766	197.2
[M+HCOO]-	487.20860	221.4
[M+CH3COO]-	501.22425	226.0
[M+Na-2H]-	463.18507	203.4
[M]+	442.20985	213.3
[M]-	442.21095	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.21768

205.8

[M+Na]+

465.19962

213.0

[M-H]-

441.20312

213.3

[M+NH4]+

460.24422

213.0

[M+K]+

481.17356

209.9

[M+H-H2O]+

425.20766

197.2

[M+HCOO]-

487.20860

221.4

[M+CH3COO]-

501.22425

226.0

[M+Na-2H]-

463.18507

203.4

[M]+

442.20985

213.3

[M]-

442.21095

213.3

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

Schembl12913118

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe