CID 157010324

Asparagine-betaxanthin

Structural Information

Molecular Formula
C13H15N3O7
SMILES
C\1[C@H](NC(=C/C1=C/C=N[C@@H](CC(=O)N)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C13H15N3O7/c14-10(17)5-7(11(18)19)15-2-1-6-3-8(12(20)21)16-9(4-6)13(22)23/h1-3,7,9,16H,4-5H2,(H2,14,17)(H,18,19)(H,20,21)(H,22,23)/b6-1-,15-2?/t7-,9-/m0/s1
InChIKey
ZVEXYBAPQJFYFJ-PXDRJJNMSA-N
Compound name
(2S,4E)-4-[2-[(1S)-3-amino-1-carboxy-3-oxopropyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.091 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.098276 169.4
[M+Na]+ 348.080218 171.5
[M-H]- 324.083724 166.3
[M+NH4]+ 343.124823 178.1
[M+K]+ 364.054158 169.9
[M+H-H2O]+ 308.088260 162.1
[M+HCOO]- 370.089201 183.0
[M+CH3COO]- 384.104851 206.4
[M+Na-2H]- 346.065666 165.2
[M]+ 325.09045142 163.6
[M]- 325.09154858 163.6
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

No patent data available for this compound.