CID 16070004

Avenic acid a

Structural Information

Molecular Formula
C12H22N2O8
SMILES
C(CNC(CCO)C(=O)O)C(C(=O)O)NCCC(C(=O)O)O
InChI
InChI=1S/C12H22N2O8/c15-6-3-8(11(19)20)13-4-1-7(10(17)18)14-5-2-9(16)12(21)22/h7-9,13-16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)
InChIKey
QUKMQOBHQMWLLR-UHFFFAOYSA-N
Compound name
4-[(1-carboxy-3-hydroxypropyl)amino]-2-[(3-carboxy-3-hydroxypropyl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

322.1376 Da
Monoisotopic Mass

-6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.14488 171.9
[M+Na]+ 345.12682 171.2
[M-H]- 321.13032 163.9
[M+NH4]+ 340.17142 182.9
[M+K]+ 361.10076 171.6
[M+H-H2O]+ 305.13486 164.9
[M+HCOO]- 367.13580 178.3
[M+CH3COO]- 381.15145 204.2
[M+Na-2H]- 343.11227 166.8
[M]+ 322.13705 169.6
[M]- 322.13815 169.6
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