CID 11954190

3-epi-3-hydroxy-2'-deoxymugineate

Structural Information

Molecular Formula
C12H20N2O8
SMILES
C1[C@@H]([C@H](N1CC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)O)C(=O)O)O
InChI
InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-6(10(17)18)2-4-14-5-8(16)9(14)12(21)22/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/t6-,7-,8-,9-/m0/s1
InChIKey
UQYFTKWTXJZWBK-JBDRJPRFSA-N
Compound name
(2S,3S)-1-[(3S)-3-carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]propyl]-3-hydroxyazetidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

320.12198 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.12926 183.4
[M+Na]+ 343.11120 180.5
[M+NH4]+ 338.15580 179.1
[M+K]+ 359.08514 184.4
[M-H]- 319.11470 173.5
[M+Na-2H]- 341.09665 175.0
[M]+ 320.12143 177.8
[M]- 320.12253 177.8
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

patents stripe