PubChemLite - Fosteabine (C27H50N3O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOP(=O)(O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O

InChI

InChI=1S/C27H50N3O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36-39(34,35)37-21-22-24(31)25(32)26(38-22)30-19-18-23(28)29-27(30)33/h18-19,22,24-26,31-32H,2-17,20-21H2,1H3,(H,34,35)(H2,28,29,33)/t22-,24-,25+,26-/m1/s1

InChIKey

YJTVZHOYBAOUTO-URBBEOKESA-N

Compound name

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl octadecyl 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]+	576.34084	243.3
[M+Na]+	598.32278	242.0
[M-H]-	574.32628	240.3
[M+NH4]+	593.36738	242.5
[M+K]+	614.29672	239.3
[M+H-H2O]+	558.33082	230.7
[M+HCOO]-	620.33176	258.3
[M+CH3COO]-	634.34741	253.5
[M+Na-2H]-	596.30823	235.4
[M]+	575.33301	250.9
[M]-	575.33411	250.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.34084

243.3

[M+Na]+

598.32278

242.0

[M-H]-

574.32628

240.3

[M+NH4]+

593.36738

242.5

[M+K]+

614.29672

239.3

[M+H-H2O]+

558.33082

230.7

[M+HCOO]-

620.33176

258.3

[M+CH3COO]-

634.34741

253.5

[M+Na-2H]-

596.30823

235.4

[M]+

575.33301

250.9

[M]-

575.33411

250.9

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

Fosteabine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe