CID 405386

Cimadronate

Structural Information

Molecular Formula
C7H17NO6P2
SMILES
C1CCC(CC1)NC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C7H17NO6P2/c9-15(10,11)7(16(12,13)14)8-6-4-2-1-3-5-6/h6-8H,1-5H2,(H2,9,10,11)(H2,12,13,14)
InChIKey
GBBBPWVJGMFZGX-UHFFFAOYSA-N
Compound name
[(cyclohexylamino)-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

106
References

158
Patents

273.0531 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.06038 160.9
[M+Na]+ 296.04232 162.6
[M-H]- 272.04582 155.5
[M+NH4]+ 291.08692 174.1
[M+K]+ 312.01626 161.8
[M+H-H2O]+ 256.05036 151.6
[M+HCOO]- 318.05130 184.1
[M+CH3COO]- 332.06695 188.9
[M+Na-2H]- 294.02777 160.8
[M]+ 273.05255 155.5
[M]- 273.05365 155.5
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.