PubChemLite - Chembl3558649 (C31H56N5O9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H56N5O9P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-41-22-26(42-5-2)23-43-46(39,40)44-24-28-27(34-35-32)20-29(45-28)36-21-25(3)30(37)33-31(36)38/h21,26-29H,4-20,22-24H2,1-3H3,(H,39,40)(H,33,37,38)/t26?,27-,28+,29+/m0/s1

InChIKey

VWBKFMVWKPMJJQ-WGAJCZKHSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2-ethoxy-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]+	674.38888	263.9
[M+Na]+	696.37082	277.2
[M-H]-	672.37432	267.0
[M+NH4]+	691.41542	272.6
[M+K]+	712.34476	267.7
[M+H-H2O]+	656.37886	251.3
[M+HCOO]-	718.37980	287.9
[M+CH3COO]-	732.39545	273.1
[M+Na-2H]-	694.35627	247.1
[M]+	673.38105	256.5
[M]-	673.38215	256.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

674.38888

263.9

[M+Na]+

696.37082

277.2

[M-H]-

672.37432

267.0

[M+NH4]+

691.41542

272.6

[M+K]+

712.34476

267.7

[M+H-H2O]+

656.37886

251.3

[M+HCOO]-

718.37980

287.9

[M+CH3COO]-

732.39545

273.1

[M+Na-2H]-

694.35627

247.1

[M]+

673.38105

256.5

[M]-

673.38215

256.5

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

Chembl3558649

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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