PubChemLite - Hymeglusin (C18H28O5)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC[C@@H]1[C@H](C(=O)O1)CO)C/C(=C/C(=C/C(=O)O)/C)/C

InChI

InChI=1S/C18H28O5/c1-12(8-13(2)9-14(3)10-17(20)21)6-4-5-7-16-15(11-19)18(22)23-16/h9-10,12,15-16,19H,4-8,11H2,1-3H3,(H,20,21)/b13-9+,14-10+/t12-,15-,16-/m1/s1

InChIKey

ODCZJZWSXPVLAW-KXCGKLMDSA-N

Compound name

(2E,4E,7R)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-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]+	325.20094	185.5
[M+Na]+	347.18288	186.1
[M-H]-	323.18638	185.3
[M+NH4]+	342.22748	190.1
[M+K]+	363.15682	187.5
[M+H-H2O]+	307.19092	173.5
[M+HCOO]-	369.19186	197.2
[M+CH3COO]-	383.20751	210.2
[M+Na-2H]-	345.16833	179.2
[M]+	324.19311	195.6
[M]-	324.19421	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

325.20094

185.5

[M+Na]+

347.18288

186.1

[M-H]-

323.18638

185.3

[M+NH4]+

342.22748

190.1

[M+K]+

363.15682

187.5

[M+H-H2O]+

307.19092

173.5

[M+HCOO]-

369.19186

197.2

[M+CH3COO]-

383.20751

210.2

[M+Na-2H]-

345.16833

179.2

[M]+

324.19311

195.6

[M]-

324.19421

195.6

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

Hymeglusin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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