PubChemLite - Penciclovir derivative (C29H54N5O7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOCCCOP(=O)(O)OCC(CCN1C=NC2=C1N=C(NC2=O)N)CO

InChI

InChI=1S/C29H54N5O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-39-20-16-21-40-42(37,38)41-23-25(22-35)17-18-34-24-31-26-27(34)32-29(30)33-28(26)36/h24-25,35H,2-23H2,1H3,(H,37,38)(H3,30,32,33,36)

InChIKey

XRIHDLJEMZZLNE-UHFFFAOYSA-N

Compound name

[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] 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]+	616.38338	252.5
[M+Na]+	638.36532	250.7
[M-H]-	614.36882	244.1
[M+NH4]+	633.40992	249.6
[M+K]+	654.33926	246.3
[M+H-H2O]+	598.37336	238.6
[M+HCOO]-	660.37430	266.3
[M+CH3COO]-	674.38995	259.9
[M+Na-2H]-	636.35077	246.5
[M]+	615.37555	263.3
[M]-	615.37665	263.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.38338

252.5

[M+Na]+

638.36532

250.7

[M-H]-

614.36882

244.1

[M+NH4]+

633.40992

249.6

[M+K]+

654.33926

246.3

[M+H-H2O]+

598.37336

238.6

[M+HCOO]-

660.37430

266.3

[M+CH3COO]-

674.38995

259.9

[M+Na-2H]-

636.35077

246.5

[M]+

615.37555

263.3

[M]-

615.37665

263.3

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

Penciclovir derivative

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe