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

105
References

109
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

literature stripe

Patent stripe

patents stripe