PubChemLite - 62410-84-8 (C20H32O4)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@@H]1[C@H]2C/C=C\CCCC(=O)O[C@@H]1C[C@@H]2O)O

InChI

InChI=1S/C20H32O4/c1-2-3-6-9-15(21)12-13-17-16-10-7-4-5-8-11-20(23)24-19(17)14-18(16)22/h4,7,12-13,15-19,21-22H,2-3,5-6,8-11,14H2,1H3/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

InChIKey

KBFCVOAVUKWCPS-YNNPMVKQSA-N

Compound name

(1R,7Z,10R,11S,13R)-11-hydroxy-13-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[8.2.1]tridec-7-en-3-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]+	337.23735	183.4
[M+Na]+	359.21929	185.8
[M-H]-	335.22279	180.5
[M+NH4]+	354.26389	195.3
[M+K]+	375.19323	183.1
[M+H-H2O]+	319.22733	181.5
[M+HCOO]-	381.22827	194.2
[M+CH3COO]-	395.24392	202.7
[M+Na-2H]-	357.20474	180.2
[M]+	336.22952	178.9
[M]-	336.23062	178.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.23735

183.4

[M+Na]+

359.21929

185.8

[M-H]-

335.22279

180.5

[M+NH4]+

354.26389

195.3

[M+K]+

375.19323

183.1

[M+H-H2O]+

319.22733

181.5

[M+HCOO]-

381.22827

194.2

[M+CH3COO]-

395.24392

202.7

[M+Na-2H]-

357.20474

180.2

[M]+

336.22952

178.9

[M]-

336.23062

178.9

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

62410-84-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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