CID 146683910

Mycosporine-gaba

Structural Information

Molecular Formula
C12H19NO6
SMILES
COC1=C(CC(CC1=O)(CO)O)NCCCC(=O)O
InChI
InChI=1S/C12H19NO6/c1-19-11-8(13-4-2-3-10(16)17)5-12(18,7-14)6-9(11)15/h13-14,18H,2-7H2,1H3,(H,16,17)
InChIKey
PHMFQSVGWKFYII-UHFFFAOYSA-N
Compound name
4-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.12125 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.12853 158.5
[M+Na]+ 296.11047 163.8
[M-H]- 272.11397 157.7
[M+NH4]+ 291.15507 174.3
[M+K]+ 312.08441 162.1
[M+H-H2O]+ 256.11851 153.5
[M+HCOO]- 318.11945 176.1
[M+CH3COO]- 332.13510 194.0
[M+Na-2H]- 294.09592 160.6
[M]+ 273.12070 158.5
[M]- 273.12180 158.5
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

No patent data available for this compound.