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

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.