PubChemLite - Dihydrophaseic acid (C15H22O5)

Structural Information

Molecular Formula

SMILES

C/C(=C/C(=O)O)/C=C/[C@@]1([C@@]2(C[C@@H](C[C@]1(OC2)C)O)C)O

InChI

InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/b5-4+,10-6-/t11-,13+,14+,15-/m0/s1

InChIKey

XIVFQYWMMJWUCD-VSTJRZLJSA-N

Compound name

(2Z,4E)-5-[(1R,3S,5R,8S)-3,8-dihydroxy-1,5-dimethyl-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]+	283.15401	164.7
[M+Na]+	305.13595	171.1
[M-H]-	281.13945	163.8
[M+NH4]+	300.18055	186.6
[M+K]+	321.10989	168.4
[M+H-H2O]+	265.14399	163.2
[M+HCOO]-	327.14493	175.7
[M+CH3COO]-	341.16058	192.2
[M+Na-2H]-	303.12140	168.1
[M]+	282.14618	163.6
[M]-	282.14728	163.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

283.15401

164.7

[M+Na]+

305.13595

171.1

[M-H]-

281.13945

163.8

[M+NH4]+

300.18055

186.6

[M+K]+

321.10989

168.4

[M+H-H2O]+

265.14399

163.2

[M+HCOO]-

327.14493

175.7

[M+CH3COO]-

341.16058

192.2

[M+Na-2H]-

303.12140

168.1

[M]+

282.14618

163.6

[M]-

282.14728

163.6

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

Dihydrophaseic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe