CID 3072821

Npc 17742

Structural Information

Molecular Formula
C11H22NO5P
SMILES
C1CC[C@@H]([C@@H](C1)CCP(=O)(O)O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C11H22NO5P/c12-10(11(13)14)7-9-4-2-1-3-8(9)5-6-18(15,16)17/h8-10H,1-7,12H2,(H,13,14)(H2,15,16,17)/t8-,9+,10-/m0/s1
InChIKey
DHJQWBSZKBDBFP-AEJSXWLSSA-N
Compound name
(2S)-2-amino-3-[(1R,2S)-2-(2-phosphonoethyl)cyclohexyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

55
References

240
Patents

279.12357 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.13085 166.1
[M+Na]+ 302.11279 167.7
[M-H]- 278.11629 162.4
[M+NH4]+ 297.15739 179.3
[M+K]+ 318.08673 166.0
[M+H-H2O]+ 262.12083 158.2
[M+HCOO]- 324.12177 184.3
[M+CH3COO]- 338.13742 194.7
[M+Na-2H]- 300.09824 162.5
[M]+ 279.12302 160.7
[M]- 279.12412 160.7
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

patents stripe