PubChemLite - Phosphocreatine (C4H10N3O5P)

Structural Information

Molecular Formula

C₄H₁₀N₃O₅P

SMILES

CN(CC(=O)O)/C(=N/P(=O)(O)O)/N

InChI

InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)

InChIKey

DRBBFCLWYRJSJZ-UHFFFAOYSA-N

Compound name

2-[methyl-[(E)-N'-phosphonocarbamimidoyl]amino]acetic 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]+	212.04309	141.8
[M+Na]+	234.02503	146.5
[M-H]-	210.02853	139.4
[M+NH4]+	229.06963	158.7
[M+K]+	249.99897	148.1
[M+H-H2O]+	194.03307	134.0
[M+HCOO]-	256.03401	169.3
[M+CH3COO]-	270.04966	189.5
[M+Na-2H]-	232.01048	142.9
[M]+	211.03526	140.7
[M]-	211.03636	140.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

212.04309

141.8

[M+Na]+

234.02503

146.5

[M-H]-

210.02853

139.4

[M+NH4]+

229.06963

158.7

[M+K]+

249.99897

148.1

[M+H-H2O]+

194.03307

134.0

[M+HCOO]-

256.03401

169.3

[M+CH3COO]-

270.04966

189.5

[M+Na-2H]-

232.01048

142.9

[M]+

211.03526

140.7

[M]-

211.03636

140.7

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

Phosphocreatine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe