CID 5277506

Chembl261562

Structural Information

Molecular Formula

C₇H₁₉NO₆P₂

SMILES

CC(C)CCNCC(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C7H19NO6P2/c1-6(2)3-4-8-5-7(15(9,10)11)16(12,13)14/h6-8H,3-5H2,1-2H3,(H2,9,10,11)(H2,12,13,14)

InChIKey

JCWBMRZYUPOZQO-UHFFFAOYSA-N

Compound name

[2-(3-methylbutylamino)-1-phosphonoethyl]phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 275.06876 Da
Monoisotopic Mass: -4.3
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]+	276.07604	167.7
[M+Na]+	298.05798	171.0
[M-H]-	274.06148	159.8
[M+NH4]+	293.10258	160.4
[M+K]+	314.03192	170.5
[M+H-H2O]+	258.06602	158.7
[M+HCOO]-	320.06696	173.3
[M+CH3COO]-	334.08261	192.8
[M+Na-2H]-	296.04343	166.2
[M]+	275.06821	168.4
[M]-	275.06931	168.4

Literature stripe

literature stripe

Patent stripe

patents stripe