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 182.6
[M+Na]+ 359.10610 179.9
[M-H]- 335.10960 175.2
[M+NH4]+ 354.15070 182.2
[M+K]+ 375.08004 184.2
[M+H-H2O]+ 319.11414 168.6
[M+HCOO]- 381.11508 189.0
[M+CH3COO]- 395.13073 205.9
[M+Na-2H]- 357.09155 174.0
[M]+ 336.11633 187.0
[M]- 336.11743 187.0
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