CID 5277497

Chembl199206

Structural Information

Molecular Formula

C₁₂H₂₂O₇P₂

SMILES

C1C2CC3CC1CC(C2)(C3)CC(O)(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C12H22O7P2/c13-12(20(14,15)16,21(17,18)19)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,13H,1-7H2,(H2,14,15,16)(H2,17,18,19)

InChIKey

ICYNSVBEDPIFIU-UHFFFAOYSA-N

Compound name

[2-(1-adamantyl)-1-hydroxy-1-phosphonoethyl]phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 4
Patents: 340.08408 Da
Monoisotopic Mass: -0.2
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]+	341.09136	191.7
[M+Na]+	363.07330	190.9
[M-H]-	339.07680	177.6
[M+NH4]+	358.11790	208.9
[M+K]+	379.04724	189.9
[M+H-H2O]+	323.08134	185.1
[M+HCOO]-	385.08228	197.3
[M+CH3COO]-	399.09793	205.5
[M+Na-2H]-	361.05875	200.8
[M]+	340.08353	192.1
[M]-	340.08463	192.1

Literature stripe

literature stripe

Patent stripe

patents stripe