CID 445131

Carbaphosphonate

Structural Information

Molecular Formula
C8H15O8P
SMILES
C1[C@@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)O)O)CP(=O)(O)O
InChI
InChI=1S/C8H15O8P/c9-5-2-8(13,7(11)12)1-4(6(5)10)3-17(14,15)16/h4-6,9-10,13H,1-3H2,(H,11,12)(H2,14,15,16)/t4-,5-,6-,8+/m1/s1
InChIKey
BKLICLLAHMTUPK-UNGCPHIMSA-N
Compound name
(1S,3R,4R,5S)-1,3,4-trihydroxy-5-(phosphonomethyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.05045 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.05773 156.1
[M+Na]+ 293.03967 161.0
[M-H]- 269.04317 150.3
[M+NH4]+ 288.08427 170.5
[M+K]+ 309.01361 159.8
[M+H-H2O]+ 253.04771 150.9
[M+HCOO]- 315.04865 171.7
[M+CH3COO]- 329.06430 182.9
[M+Na-2H]- 291.02512 155.9
[M]+ 270.04990 152.3
[M]- 270.05100 152.3
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.