PubChemLite - Stavudine triphosphate (C10H15N2O13P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C10H15N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1

InChIKey

ODSQODTUNULBHF-JGVFFNPUSA-N

Compound name

[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl] phosphono 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]+	464.98598	187.3
[M+Na]+	486.96792	189.9
[M-H]-	462.97142	183.0
[M+NH4]+	482.01252	185.2
[M+K]+	502.94186	194.0
[M+H-H2O]+	446.97596	173.7
[M+HCOO]-	508.97690	211.1
[M+CH3COO]-	522.99255	218.9
[M+Na-2H]-	484.95337	191.3
[M]+	463.97815	191.7
[M]-	463.97925	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.98598

187.3

[M+Na]+

486.96792

189.9

[M-H]-

462.97142

183.0

[M+NH4]+

482.01252

185.2

[M+K]+

502.94186

194.0

[M+H-H2O]+

446.97596

173.7

[M+HCOO]-

508.97690

211.1

[M+CH3COO]-

522.99255

218.9

[M+Na-2H]-

484.95337

191.3

[M]+

463.97815

191.7

[M]-

463.97925

191.7

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

Stavudine triphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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