PubChemLite - Asiminenin a (C37H66O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC/C=C\CCC(C1CCC(O1)C(CCCCCCCCCCC(CC2=CC(OC2=O)C)O)O)O

InChI

InChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-33(39)35-26-27-36(43-35)34(40)25-22-19-16-13-12-14-17-20-23-32(38)29-31-28-30(2)42-37(31)41/h15,18,28,30,32-36,38-40H,3-14,16-17,19-27,29H2,1-2H3/b18-15-

InChIKey

OZWNHDYKRQUFSF-SDXDJHTJSA-N

Compound name

4-[2,13-dihydroxy-13-[5-[(Z)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2-methyl-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]+	607.49324	268.4
[M+Na]+	629.47518	262.2
[M-H]-	605.47868	267.6
[M+NH4]+	624.51978	269.2
[M+K]+	645.44912	257.4
[M+H-H2O]+	589.48322	260.5
[M+HCOO]-	651.48416	274.0
[M+CH3COO]-	665.49981	259.2
[M+Na-2H]-	627.46063	252.8
[M]+	606.48541	274.6
[M]-	606.48651	274.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.49324

268.4

[M+Na]+

629.47518

262.2

[M-H]-

605.47868

267.6

[M+NH4]+

624.51978

269.2

[M+K]+

645.44912

257.4

[M+H-H2O]+

589.48322

260.5

[M+HCOO]-

651.48416

274.0

[M+CH3COO]-

665.49981

259.2

[M+Na-2H]-

627.46063

252.8

[M]+

606.48541

274.6

[M]-

606.48651

274.6

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

Asiminenin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe