CID 44149445

94248-80-3

Structural Information

Molecular Formula

C₁₁H₂₇NO₆P₂

SMILES

CC(C)CCCCCCN(CP(=O)(O)O)CP(=O)(O)O

InChI

InChI=1S/C11H27NO6P2/c1-11(2)7-5-3-4-6-8-12(9-19(13,14)15)10-20(16,17)18/h11H,3-10H2,1-2H3,(H2,13,14,15)(H2,16,17,18)

InChIKey

MNFNHHSCDJUTGC-UHFFFAOYSA-N

Compound name

[7-methyloctyl(phosphonomethyl)amino]methylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 331.13135 Da
Monoisotopic Mass: -1.8
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]+	332.138626	185.3
[M+Na]+	354.120568	183.5
[M-H]-	330.124074	177.9
[M+NH4]+	349.165173	179.1
[M+K]+	370.094508	186.9
[M+H-H2O]+	314.128610	175.5
[M+HCOO]-	376.129551	190.0
[M+CH3COO]-	390.145201	206.9
[M+Na-2H]-	352.106016	182.6
[M]+	331.13080142	173.3
[M]-	331.13189858	173.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.