PubChemLite - Chebi:176227 (C37H68O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(C(CC/C=C\CCCC(CCCCCC(CC1=CC(OC1=O)C)O)O)O)O

InChI

InChI=1S/C37H68O6/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-27-35(40)36(41)28-23-17-14-15-19-24-33(38)25-20-18-21-26-34(39)30-32-29-31(2)43-37(32)42/h14,17,29,31,33-36,38-41H,3-13,15-16,18-28,30H2,1-2H3/b17-14-

InChIKey

KQTROLJZWNACJT-VKAVYKQESA-N

Compound name

2-methyl-4-[(Z)-2,8,16,17-tetrahydroxydotriacont-12-enyl]-2H-furan-5-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]+	609.50888	251.7
[M+Na]+	631.49082	258.0
[M-H]-	607.49432	241.4
[M+NH4]+	626.53542	251.2
[M+K]+	647.46476	257.4
[M+H-H2O]+	591.49886	252.5
[M+HCOO]-	653.49980	254.2
[M+CH3COO]-	667.51545	259.4
[M+Na-2H]-	629.47627	234.4
[M]+	608.50105	249.2
[M]-	608.50215	249.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.50888

251.7

[M+Na]+

631.49082

258.0

[M-H]-

607.49432

241.4

[M+NH4]+

626.53542

251.2

[M+K]+

647.46476

257.4

[M+H-H2O]+

591.49886

252.5

[M+HCOO]-

653.49980

254.2

[M+CH3COO]-

667.51545

259.4

[M+Na-2H]-

629.47627

234.4

[M]+

608.50105

249.2

[M]-

608.50215

249.2

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

Chebi:176227

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe