CID 447258

Chembl68666

Structural Information

Molecular Formula
C9H21NO7P2
SMILES
CC(=CCCN(C)CCOP(=O)(O)OP(=O)(O)O)C
InChI
InChI=1S/C9H21NO7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5H,4,6-8H2,1-3H3,(H,14,15)(H2,11,12,13)
InChIKey
UWHNDWYDKGVRGE-UHFFFAOYSA-N
Compound name
2-[methyl(4-methylpent-3-enyl)amino]ethyl phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.0793 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.08658 175.0
[M+Na]+ 340.06852 180.7
[M-H]- 316.07202 176.3
[M+NH4]+ 335.11312 178.3
[M+K]+ 356.04246 178.5
[M+H-H2O]+ 300.07656 164.4
[M+HCOO]- 362.07750 189.1
[M+CH3COO]- 376.09315 203.8
[M+Na-2H]- 338.05397 173.5
[M]+ 317.07875 170.7
[M]- 317.07985 170.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.