CID 108086

Acromelic acid a

Structural Information

Molecular Formula
C13H14N2O7
SMILES
C1[C@@H]([C@@H]([C@H](N1)C(=O)O)CC(=O)O)C2=CC=C(NC2=O)C(=O)O
InChI
InChI=1S/C13H14N2O7/c16-9(17)3-6-7(4-14-10(6)13(21)22)5-1-2-8(12(19)20)15-11(5)18/h1-2,6-7,10,14H,3-4H2,(H,15,18)(H,16,17)(H,19,20)(H,21,22)/t6-,7+,10-/m0/s1
InChIKey
CWXNEBSQRIECMV-PJKMHFRUSA-N
Compound name
5-[(3S,4S,5S)-5-carboxy-4-(carboxymethyl)pyrrolidin-3-yl]-6-oxo-1H-pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

32
References

13
Patents

310.0801 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.08738 165.4
[M+Na]+ 333.06932 170.7
[M-H]- 309.07282 163.3
[M+NH4]+ 328.11392 175.1
[M+K]+ 349.04326 167.1
[M+H-H2O]+ 293.07736 158.6
[M+HCOO]- 355.07830 176.8
[M+CH3COO]- 369.09395 193.7
[M+Na-2H]- 331.05477 161.6
[M]+ 310.07955 160.8
[M]- 310.08065 160.8
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