CID 44306087

6-fmevpp

Structural Information

Molecular Formula

C₆H₁₃FO₁₀P₂

SMILES

C(COP(=O)(O)OP(=O)(O)O)[C@@](CC(=O)O)(CF)O

InChI

InChI=1S/C6H13FO10P2/c7-4-6(10,3-5(8)9)1-2-16-19(14,15)17-18(11,12)13/h10H,1-4H2,(H,8,9)(H,14,15)(H2,11,12,13)/t6-/m1/s1

InChIKey

YIGLDWRZXXHIGZ-ZCFIWIBFSA-N

Compound name

(3R)-3-(fluoromethyl)-3-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxypentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 325.9968 Da
Monoisotopic Mass: -3.2
XlogP (predicted)

Profile

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]+	327.00408	160.4
[M+Na]+	348.98602	160.3
[M-H]-	324.98952	162.1
[M+NH4]+	344.03062	160.1
[M+K]+	364.95996	151.4
[M+H-H2O]+	308.99406	140.2
[M+HCOO]-	370.99500	175.5
[M+CH3COO]-	385.01065	192.9
[M+Na-2H]-	346.97147	147.7
[M]+	325.99625	156.5
[M]-	325.99735	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe