PubChemLite - Eicosanoid (C20H32O5)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\CC/C=C/C(=O)[C@@H]1C[C@]1([C@H](CCCC(=O)O)O)O

InChI

InChI=1S/C20H32O5/c1-2-3-4-5-6-7-8-9-10-12-17(21)16-15-20(16,25)18(22)13-11-14-19(23)24/h6-7,10,12,16,18,22,25H,2-5,8-9,11,13-15H2,1H3,(H,23,24)/b7-6-,12-10+/t16-,18-,20-/m0/s1

InChIKey

VPTLHKQYGVLNAO-DCTIKUNRSA-N

Compound name

(5S)-5-[(1S,2R)-2-[(2E,6Z)-dodeca-2,6-dienoyl]-1-hydroxycyclopropyl]-5-hydroxypentanoic 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]+	353.23226	184.0
[M+Na]+	375.21420	188.2
[M-H]-	351.21770	182.9
[M+NH4]+	370.25880	192.3
[M+K]+	391.18814	182.5
[M+H-H2O]+	335.22224	179.1
[M+HCOO]-	397.22318	197.9
[M+CH3COO]-	411.23883	210.6
[M+Na-2H]-	373.19965	180.9
[M]+	352.22443	189.6
[M]-	352.22553	189.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.23226

184.0

[M+Na]+

375.21420

188.2

[M-H]-

351.21770

182.9

[M+NH4]+

370.25880

192.3

[M+K]+

391.18814

182.5

[M+H-H2O]+

335.22224

179.1

[M+HCOO]-

397.22318

197.9

[M+CH3COO]-

411.23883

210.6

[M+Na-2H]-

373.19965

180.9

[M]+

352.22443

189.6

[M]-

352.22553

189.6

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

Eicosanoid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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