PubChemLite - Ala-d4t-mp (C13H18N3O8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C13H18N3O8P/c1-7-5-16(13(20)14-11(7)17)10-4-3-9(24-10)6-23-25(21,22)15-8(2)12(18)19/h3-5,8-10H,6H2,1-2H3,(H,18,19)(H,14,17,20)(H2,15,21,22)/t8?,9-,10+/m0/s1

InChIKey

LEWGXEFLCSVQEP-CBMCFHRWSA-N

Compound name

2-[[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoic acid

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]+	376.09044	179.2
[M+Na]+	398.07238	184.4
[M-H]-	374.07588	179.6
[M+NH4]+	393.11698	186.5
[M+K]+	414.04632	184.3
[M+H-H2O]+	358.08042	169.2
[M+HCOO]-	420.08136	199.5
[M+CH3COO]-	434.09701	211.9
[M+Na-2H]-	396.05783	177.8
[M]+	375.08261	181.5
[M]-	375.08371	181.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.09044

179.2

[M+Na]+

398.07238

184.4

[M-H]-

374.07588

179.6

[M+NH4]+

393.11698

186.5

[M+K]+

414.04632

184.3

[M+H-H2O]+

358.08042

169.2

[M+HCOO]-

420.08136

199.5

[M+CH3COO]-

434.09701

211.9

[M+Na-2H]-

396.05783

177.8

[M]+

375.08261

181.5

[M]-

375.08371

181.5

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

Ala-d4t-mp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe