PubChemLite - Nsc680412 (C25H44N3O7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2CC[C@H](O2)COP(=O)(O)O

InChI

InChI=1S/C25H44N3O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(29)26-22-18-19-28(25(30)27-22)24-17-16-21(35-24)20-34-36(31,32)33/h18-19,21,24H,2-17,20H2,1H3,(H2,31,32,33)(H,26,27,29,30)/t21-,24+/m0/s1

InChIKey

DANRWCHAADIUTO-XUZZJYLKSA-N

Compound name

[(2S,5R)-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

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]+	530.29898	231.7
[M+Na]+	552.28092	230.6
[M-H]-	528.28442	230.3
[M+NH4]+	547.32552	233.3
[M+K]+	568.25486	228.2
[M+H-H2O]+	512.28896	219.1
[M+HCOO]-	574.28990	248.7
[M+CH3COO]-	588.30555	244.8
[M+Na-2H]-	550.26637	225.8
[M]+	529.29115	238.0
[M]-	529.29225	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.29898

231.7

[M+Na]+

552.28092

230.6

[M-H]-

528.28442

230.3

[M+NH4]+

547.32552

233.3

[M+K]+

568.25486

228.2

[M+H-H2O]+

512.28896

219.1

[M+HCOO]-

574.28990

248.7

[M+CH3COO]-

588.30555

244.8

[M+Na-2H]-

550.26637

225.8

[M]+

529.29115

238.0

[M]-

529.29225

238.0

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

Nsc680412

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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