PubChemLite - Chembl2111759 (C25H44N5O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCO[C@@H](C)COP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]

InChI

InChI=1S/C25H44N5O8P/c1-4-5-6-7-8-9-10-11-12-13-14-35-20(3)17-36-39(33,34)37-18-22-21(28-29-26)15-23(38-22)30-16-19(2)24(31)27-25(30)32/h16,20-23H,4-15,17-18H2,1-3H3,(H,33,34)(H,27,31,32)/t20-,21-,22+,23+/m0/s1

InChIKey

XGABVEMXJAWEBE-MYDTUXCISA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2S)-2-dodecoxypropyl] 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]+	574.29998	240.9
[M+Na]+	596.28192	256.0
[M-H]-	572.28542	245.5
[M+NH4]+	591.32652	249.1
[M+K]+	612.25586	243.9
[M+H-H2O]+	556.28996	229.0
[M+HCOO]-	618.29090	267.6
[M+CH3COO]-	632.30655	254.0
[M+Na-2H]-	594.26737	227.0
[M]+	573.29215	233.3
[M]-	573.29325	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.29998

240.9

[M+Na]+

596.28192

256.0

[M-H]-

572.28542

245.5

[M+NH4]+

591.32652

249.1

[M+K]+

612.25586

243.9

[M+H-H2O]+

556.28996

229.0

[M+HCOO]-

618.29090

267.6

[M+CH3COO]-

632.30655

254.0

[M+Na-2H]-

594.26737

227.0

[M]+

573.29215

233.3

[M]-

573.29325

233.3

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

Chembl2111759

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe