CID 3085404

Isomugineic acid

Structural Information

Molecular Formula
C12H20N2O8
SMILES
C1CN(C1C(=O)O)CC(C(C(=O)O)NCCC(C(=O)O)O)O
InChI
InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)
InChIKey
GJRGEVKCJPPZIT-UHFFFAOYSA-N
Compound name
1-[3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl]azetidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

83
References

459
Patents

320.12198 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.12926 183.5
[M+Na]+ 343.11120 179.8
[M+NH4]+ 338.15580 179.0
[M+K]+ 359.08514 184.3
[M-H]- 319.11470 173.3
[M+Na-2H]- 341.09665 174.9
[M]+ 320.12143 177.6
[M]- 320.12253 177.6
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