PubChemLite - Ginsenoyne a linoleate (C35H52O3)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC(C=C)C#CC#CCC1C(O1)CCCCCC=C

InChI

InChI=1S/C35H52O3/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-27-31-35(36)37-32(6-3)28-24-23-26-30-34-33(38-34)29-25-21-10-8-5-2/h5-6,12-13,15-16,32-34H,2-4,7-11,14,17-22,25,27,29-31H2,1H3/b13-12+,16-15+

InChIKey

BFPKTKVUPNVZLI-XUPYMNJSSA-N

Compound name

8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate

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]+	521.39894	218.4
[M+Na]+	543.38088	224.1
[M+NH4]+	538.42548	246.7
[M+K]+	559.35482	248.7
[M-H]-	519.38438	239.7
[M+Na-2H]-	541.36633	213.6
[M]+	520.39111	216.3
[M]-	520.39221	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.39894

218.4

[M+Na]+

543.38088

224.1

[M+NH4]+

538.42548

246.7

[M+K]+

559.35482

248.7

[M-H]-

519.38438

239.7

[M+Na-2H]-

541.36633

213.6

[M]+

520.39111

216.3

[M]-

520.39221

216.3

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

Ginsenoyne a linoleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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