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

59
References

163
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 176.2
[M+Na]+ 327.11626 174.8
[M-H]- 303.11976 171.4
[M+NH4]+ 322.16086 178.7
[M+K]+ 343.09020 178.1
[M+H-H2O]+ 287.12430 162.4
[M+HCOO]- 349.12524 186.4
[M+CH3COO]- 363.14089 202.4
[M+Na-2H]- 325.10171 170.4
[M]+ 304.12649 181.9
[M]- 304.12759 181.9
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