CID 122706103

(2s)-2-[[(5r)-3-(carboxymethylimino)-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohexen-1-yl]amino]-3-hydroxypropanoic acid

Structural Information

Molecular Formula
C13H20N2O8
SMILES
COC1=C(C[C@@](CC1=NCC(=O)O)(CO)O)N[C@@H](CO)C(=O)O
InChI
InChI=1S/C13H20N2O8/c1-23-11-7(14-4-10(18)19)2-13(22,6-17)3-8(11)15-9(5-16)12(20)21/h9,15-17,22H,2-6H2,1H3,(H,18,19)(H,20,21)/t9-,13-/m0/s1
InChIKey
HXQQNYSFSLBXQJ-ZANVPECISA-N
Compound name
(2S)-2-[[(5R)-3-(carboxymethylimino)-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohexen-1-yl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

52
References

334
Patents

332.12198 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.12926 171.9
[M+Na]+ 355.11120 174.8
[M+NH4]+ 350.15580 174.2
[M+K]+ 371.08514 173.9
[M-H]- 331.11470 167.5
[M+Na-2H]- 353.09665 171.0
[M]+ 332.12143 170.1
[M]- 332.12253 170.1
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