PubChemLite - Phaseic acid (C15H20O5)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	281.13835	162.0
[M+Na]+	303.12029	169.0
[M-H]-	279.12379	162.4
[M+NH4]+	298.16489	184.5
[M+K]+	319.09423	166.6
[M+H-H2O]+	263.12833	160.3
[M+HCOO]-	325.12927	174.7
[M+CH3COO]-	339.14492	193.7
[M+Na-2H]-	301.10574	165.9
[M]+	280.13052	162.0
[M]-	280.13162	162.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

281.13835

162.0

[M+Na]+

303.12029

169.0

[M-H]-

279.12379

162.4

[M+NH4]+

298.16489

184.5

[M+K]+

319.09423

166.6

[M+H-H2O]+

263.12833

160.3

[M+HCOO]-

325.12927

174.7

[M+CH3COO]-

339.14492

193.7

[M+Na-2H]-

301.10574

165.9

[M]+

280.13052

162.0

[M]-

280.13162

162.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Phaseic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe