PubChemLite - Brn 0770122 (C23H39N3O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H39N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(28)24-18-14-15-26(23(31)25-18)22-21(30)20(29)17(16-27)32-22/h14-15,17,20-22,27,29-30H,2-13,16H2,1H3,(H,24,25,28,31)/t17-,20-,21+,22-/m1/s1

InChIKey

IYZCYIAXPAFPOB-HLRQEUIKSA-N

Compound name

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

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]+	454.29115	213.0
[M+Na]+	476.27309	215.1
[M-H]-	452.27659	212.6
[M+NH4]+	471.31769	217.4
[M+K]+	492.24703	211.2
[M+H-H2O]+	436.28113	203.5
[M+HCOO]-	498.28207	225.5
[M+CH3COO]-	512.29772	230.7
[M+Na-2H]-	474.25854	207.8
[M]+	453.28332	216.9
[M]-	453.28442	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.29115

213.0

[M+Na]+

476.27309

215.1

[M-H]-

452.27659

212.6

[M+NH4]+

471.31769

217.4

[M+K]+

492.24703

211.2

[M+H-H2O]+

436.28113

203.5

[M+HCOO]-

498.28207

225.5

[M+CH3COO]-

512.29772

230.7

[M+Na-2H]-

474.25854

207.8

[M]+

453.28332

216.9

[M]-

453.28442

216.9

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

Brn 0770122

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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