PubChemLite - Panaxydol linoleate (C35H54O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCC1C(O1)CC#CC#CC(C=C)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC

InChI

InChI=1S/C35H54O3/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/h6,12-13,15-16,32-34H,3-5,7-11,14,17-22,25,27,29-31H2,1-2H3/b13-12+,16-15+

InChIKey

MGQITZGZKLABCX-XUPYMNJSSA-N

Compound name

8-(3-heptyloxiran-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]+	523.41458	202.8
[M+Na]+	545.39652	214.8
[M-H]-	521.40002	206.8
[M+NH4]+	540.44112	206.7
[M+K]+	561.37046	203.0
[M+H-H2O]+	505.40456	191.0
[M+HCOO]-	567.40550	210.0
[M+CH3COO]-	581.42115	251.8
[M+Na-2H]-	543.38197	199.5
[M]+	522.40675	205.9
[M]-	522.40785	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.41458

202.8

[M+Na]+

545.39652

214.8

[M-H]-

521.40002

206.8

[M+NH4]+

540.44112

206.7

[M+K]+

561.37046

203.0

[M+H-H2O]+

505.40456

191.0

[M+HCOO]-

567.40550

210.0

[M+CH3COO]-

581.42115

251.8

[M+Na-2H]-

543.38197

199.5

[M]+

522.40675

205.9

[M]-

522.40785

205.9

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

Panaxydol linoleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe