PubChemLite - Ganciclovir derivative (C28H52N5O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOCCCOP(=O)(O)OCC(CO)OCN1C=NC2=C1N=C(NC2=O)N

InChI

InChI=1S/C28H52N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-38-18-16-19-40-42(36,37)41-21-24(20-34)39-23-33-22-30-25-26(33)31-28(29)32-27(25)35/h22,24,34H,2-21,23H2,1H3,(H,36,37)(H3,29,31,32,35)

InChIKey

CIFUMNAIKWRBHV-UHFFFAOYSA-N

Compound name

[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 3-hexadecoxypropyl hydrogen 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]+	618.36263	248.8
[M+Na]+	640.34457	247.0
[M-H]-	616.34807	240.6
[M+NH4]+	635.38917	230.8
[M+K]+	656.31851	243.7
[M+H-H2O]+	600.35261	235.0
[M+HCOO]-	662.35355	244.8
[M+CH3COO]-	676.36920	259.2
[M+Na-2H]-	638.33002	243.9
[M]+	617.35480	260.5
[M]-	617.35590	260.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

618.36263

248.8

[M+Na]+

640.34457

247.0

[M-H]-

616.34807

240.6

[M+NH4]+

635.38917

230.8

[M+K]+

656.31851

243.7

[M+H-H2O]+

600.35261

235.0

[M+HCOO]-

662.35355

244.8

[M+CH3COO]-

676.36920

259.2

[M+Na-2H]-

638.33002

243.9

[M]+

617.35480

260.5

[M]-

617.35590

260.5

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

Ganciclovir derivative

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe