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 178.9
[M+Na]+ 343.11120 177.4
[M-H]- 319.11470 173.0
[M+NH4]+ 338.15580 180.2
[M+K]+ 359.08514 180.9
[M+H-H2O]+ 303.11924 165.1
[M+HCOO]- 365.12018 187.7
[M+CH3COO]- 379.13583 204.2
[M+Na-2H]- 341.09665 172.0
[M]+ 320.12143 184.5
[M]- 320.12253 184.5
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