CID 13751493

3-epihydroxymugineate

Structural Information

Molecular Formula
C12H20N2O9
SMILES
C1C(C(N1CC(C(C(=O)O)NCCC(C(=O)O)O)O)C(=O)O)O
InChI
InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)
InChIKey
QPIOQLJXMZWNFJ-UHFFFAOYSA-N
Compound name
1-[3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl]-3-hydroxyazetidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

20
Patents

336.11688 Da
Monoisotopic Mass

-7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.12416 187.2
[M+Na]+ 359.10610 183.0
[M+NH4]+ 354.15070 181.8
[M+K]+ 375.08004 188.4
[M-H]- 335.10960 176.1
[M+Na-2H]- 357.09155 177.4
[M]+ 336.11633 180.9
[M]- 336.11743 180.9
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