PubChemLite - Brn 0728949 (C26H45N3O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H45N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(31)27-21-17-18-29(26(34)28-21)25-24(33)23(32)20(19-30)35-25/h17-18,20,23-25,30,32-33H,2-16,19H2,1H3,(H,27,28,31,34)/t20-,23-,24+,25-/m1/s1

InChIKey

PUELOMOZSSTZTD-ZBCONREDSA-N

Compound name

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

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]+	496.33812	225.5
[M+Na]+	518.32006	226.2
[M-H]-	494.32356	224.5
[M+NH4]+	513.36466	228.1
[M+K]+	534.29400	221.7
[M+H-H2O]+	478.32810	215.4
[M+HCOO]-	540.32904	237.0
[M+CH3COO]-	554.34469	239.3
[M+Na-2H]-	516.30551	218.9
[M]+	495.33029	230.4
[M]-	495.33139	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.33812

225.5

[M+Na]+

518.32006

226.2

[M-H]-

494.32356

224.5

[M+NH4]+

513.36466

228.1

[M+K]+

534.29400

221.7

[M+H-H2O]+

478.32810

215.4

[M+HCOO]-

540.32904

237.0

[M+CH3COO]-

554.34469

239.3

[M+Na-2H]-

516.30551

218.9

[M]+

495.33029

230.4

[M]-

495.33139

230.4

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

Brn 0728949

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe