CID 5281527

Phaseic acid

Structural Information

Molecular Formula
C15H20O5
SMILES
C/C(=C/C(=O)O)/C=C/[C@@]1([C@@]2(CC(=O)C[C@]1(OC2)C)C)O
InChI
InChI=1S/C15H20O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t13-,14-,15+/m1/s1
InChIKey
IZGYIFFQBZWOLJ-UUZREKTLSA-N
Compound name
(2Z,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

13
References

78
Patents

280.13107 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.138346 162.0
[M+Na]+ 303.120288 169.0
[M-H]- 279.123794 162.4
[M+NH4]+ 298.164893 184.5
[M+K]+ 319.094228 166.6
[M+H-H2O]+ 263.128330 160.3
[M+HCOO]- 325.129271 174.7
[M+CH3COO]- 339.144921 193.7
[M+Na-2H]- 301.105736 165.9
[M]+ 280.13052142 162.0
[M]- 280.13161858 162.0
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