CID 135800841

Portulacaxanthin ii

Structural Information

Molecular Formula
C18H18N2O7
SMILES
C\1C(NC(=C/C1=C/C=NC(CC2=CC=C(C=C2)O)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,20-21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/b11-5-,19-6?
InChIKey
MBFJCQLVRQZZOV-SKBAUOOWSA-N
Compound name
(4E)-4-[2-[1-carboxy-2-(4-hydroxyphenyl)ethyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

374.1114 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.11868 183.0
[M+Na]+ 397.10062 185.3
[M-H]- 373.10412 182.3
[M+NH4]+ 392.14522 189.5
[M+K]+ 413.07456 181.7
[M+H-H2O]+ 357.10866 174.9
[M+HCOO]- 419.10960 195.1
[M+CH3COO]- 433.12525 211.3
[M+Na-2H]- 395.08607 179.7
[M]+ 374.11085 178.2
[M]- 374.11195 178.2
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

No patent data available for this compound.