CID 130822

Schembl136428

Structural Information

Molecular Formula

C₇H₁₇NO₇P₂

SMILES

C1CCN(C1)CCC(O)(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C7H17NO7P2/c9-7(16(10,11)12,17(13,14)15)3-6-8-4-1-2-5-8/h9H,1-6H2,(H2,10,11,12)(H2,13,14,15)

InChIKey

PMXAPNNYCFBALB-UHFFFAOYSA-N

Compound name

(1-hydroxy-1-phosphono-3-pyrrolidin-1-ylpropyl)phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 998
Patents: 289.04803 Da
Monoisotopic Mass: -5.4
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]+	290.05531	167.2
[M+Na]+	312.03725	169.8
[M-H]-	288.04075	159.7
[M+NH4]+	307.08185	179.7
[M+K]+	328.01119	169.2
[M+H-H2O]+	272.04529	158.3
[M+HCOO]-	334.04623	187.9
[M+CH3COO]-	348.06188	185.5
[M+Na-2H]-	310.02270	168.7
[M]+	289.04748	164.2
[M]-	289.04858	164.2

Literature stripe

literature stripe

Patent stripe

patents stripe