CID 4641377

1-[3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]propyl]azetidine-2-carboxylic acid

Structural Information

Molecular Formula
C12H20N2O7
SMILES
C1CN(C1C(=O)O)CCC(C(=O)O)NCCC(C(=O)O)O
InChI
InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)
InChIKey
CUZKLRTTYZOCSD-UHFFFAOYSA-N
Compound name
1-[3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]propyl]azetidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

58
References

156
Patents

304.12704 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.13432 179.6
[M+Na]+ 327.11626 177.3
[M+NH4]+ 322.16086 176.2
[M+K]+ 343.09020 180.2
[M-H]- 303.11976 170.6
[M+Na-2H]- 325.10171 172.4
[M]+ 304.12649 174.3
[M]- 304.12759 174.3
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