CID 135438594

Miraxanthin-v

Structural Information

Molecular Formula
C17H18N2O6
SMILES
C\1C(NC(=C/C1=C/C=NCCC2=CC(=C(C=C2)O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C17H18N2O6/c20-14-2-1-10(9-15(14)21)3-5-18-6-4-11-7-12(16(22)23)19-13(8-11)17(24)25/h1-2,4,6-7,9,13,19-21H,3,5,8H2,(H,22,23)(H,24,25)/b11-4-,18-6?
InChIKey
PDKFHZWVCCZUIF-DJSQHCOFSA-N
Compound name
(4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

346.1165 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.123776 178.5
[M+Na]+ 369.105718 182.7
[M-H]- 345.109224 178.2
[M+NH4]+ 364.150323 186.9
[M+K]+ 385.079658 177.8
[M+H-H2O]+ 329.113760 170.5
[M+HCOO]- 391.114701 192.5
[M+CH3COO]- 405.130351 205.9
[M+Na-2H]- 367.091166 176.9
[M]+ 346.11595142 174.2
[M]- 346.11704858 174.2
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