PubChemLite - Phaseolinone (C15H20O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](CCC2=CC(=O)[C@]3([C@@H]([C@]12C)O3)[C@]4(CO4)CO)O

InChI

InChI=1S/C15H20O5/c1-8-10(17)4-3-9-5-11(18)15(14(6-16)7-19-14)12(20-15)13(8,9)2/h5,8,10,12,16-17H,3-4,6-7H2,1-2H3/t8-,10+,12+,13+,14+,15-/m0/s1

InChIKey

DDKJQSAECJSUNP-OCZRQZLOSA-N

Compound name

(1aS,6R,7R,7aR,7bR)-6-hydroxy-1a-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one

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	171.0
[M+Na]+	303.12029	179.5
[M-H]-	279.12379	178.4
[M+NH4]+	298.16489	179.7
[M+K]+	319.09423	182.4
[M+H-H2O]+	263.12833	168.0
[M+HCOO]-	325.12927	178.6
[M+CH3COO]-	339.14492	179.9
[M+Na-2H]-	301.10574	176.3
[M]+	280.13052	177.9
[M]-	280.13162	177.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

281.13835

171.0

[M+Na]+

303.12029

179.5

[M-H]-

279.12379

178.4

[M+NH4]+

298.16489

179.7

[M+K]+

319.09423

182.4

[M+H-H2O]+

263.12833

168.0

[M+HCOO]-

325.12927

178.6

[M+CH3COO]-

339.14492

179.9

[M+Na-2H]-

301.10574

176.3

[M]+

280.13052

177.9

[M]-

280.13162

177.9

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

Phaseolinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe