PubChemLite - Brn 0730933 (C28H49N3O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O

InChI

InChI=1S/C28H49N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(33)29-23-19-20-31(28(36)30-23)27-26(35)25(34)22(21-32)37-27/h19-20,22,25-27,32,34-35H,2-18,21H2,1H3,(H,29,30,33,36)/t22-,25-,26+,27-/m1/s1

InChIKey

VXGYBQMZBBAOBJ-DRZCSJLFSA-N

Compound name

N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide

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]+	524.36938	233.7
[M+Na]+	546.35132	233.5
[M-H]-	522.35482	232.3
[M+NH4]+	541.39592	235.1
[M+K]+	562.32526	228.6
[M+H-H2O]+	506.35936	223.3
[M+HCOO]-	568.36030	244.5
[M+CH3COO]-	582.37595	245.1
[M+Na-2H]-	544.33677	226.2
[M]+	523.36155	239.3
[M]-	523.36265	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.36938

233.7

[M+Na]+

546.35132

233.5

[M-H]-

522.35482

232.3

[M+NH4]+

541.39592

235.1

[M+K]+

562.32526

228.6

[M+H-H2O]+

506.35936

223.3

[M+HCOO]-

568.36030

244.5

[M+CH3COO]-

582.37595

245.1

[M+Na-2H]-

544.33677

226.2

[M]+

523.36155

239.3

[M]-

523.36265

239.3

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

Brn 0730933

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe