PubChemLite - 319425-66-6 (C22H26N2O5)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC=C(C=C1)C2=CC3=CN(C(=O)N=C3O2)[C@H]4C[C@@H]([C@H](O4)CO)O

InChI

InChI=1S/C22H26N2O5/c1-2-3-4-5-14-6-8-15(9-7-14)18-10-16-12-24(22(27)23-21(16)29-18)20-11-17(26)19(13-25)28-20/h6-10,12,17,19-20,25-26H,2-5,11,13H2,1H3/t17-,19+,20+/m0/s1

InChIKey

MFGSDSRTGUVZQG-DFQSSKMNSA-N

Compound name

3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentylphenyl)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]+	399.19145	194.9
[M+Na]+	421.17339	203.5
[M-H]-	397.17689	202.8
[M+NH4]+	416.21799	204.1
[M+K]+	437.14733	199.9
[M+H-H2O]+	381.18143	186.9
[M+HCOO]-	443.18237	211.1
[M+CH3COO]-	457.19802	204.7
[M+Na-2H]-	419.15884	193.3
[M]+	398.18362	200.5
[M]-	398.18472	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.19145

194.9

[M+Na]+

421.17339

203.5

[M-H]-

397.17689

202.8

[M+NH4]+

416.21799

204.1

[M+K]+

437.14733

199.9

[M+H-H2O]+

381.18143

186.9

[M+HCOO]-

443.18237

211.1

[M+CH3COO]-

457.19802

204.7

[M+Na-2H]-

419.15884

193.3

[M]+

398.18362

200.5

[M]-

398.18472

200.5

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

319425-66-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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