PubChemLite - 4-[2-hydroxy-9-[5-[5-(1-hydroxytridecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2h-furan-5-one (C35H62O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(C1CCC(O1)C2CCC(O2)CCCCCCCC(CC3=CC(OC3=O)C)O)O

InChI

InChI=1S/C35H62O6/c1-3-4-5-6-7-8-9-10-14-17-20-31(37)32-23-24-34(41-32)33-22-21-30(40-33)19-16-13-11-12-15-18-29(36)26-28-25-27(2)39-35(28)38/h25,27,29-34,36-37H,3-24,26H2,1-2H3

InChIKey

KVJOKNWVKJJSNO-UHFFFAOYSA-N

Compound name

4-[2-hydroxy-9-[5-[5-(1-hydroxytridecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-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]+	579.46193	257.8
[M+Na]+	601.44387	252.7
[M-H]-	577.44737	262.8
[M+NH4]+	596.48847	260.8
[M+K]+	617.41781	250.3
[M+H-H2O]+	561.45191	252.0
[M+HCOO]-	623.45285	264.7
[M+CH3COO]-	637.46850	254.5
[M+Na-2H]-	599.42932	242.8
[M]+	578.45410	262.9
[M]-	578.45520	262.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.46193

257.8

[M+Na]+

601.44387

252.7

[M-H]-

577.44737

262.8

[M+NH4]+

596.48847

260.8

[M+K]+

617.41781

250.3

[M+H-H2O]+

561.45191

252.0

[M+HCOO]-

623.45285

264.7

[M+CH3COO]-

637.46850

254.5

[M+Na-2H]-

599.42932

242.8

[M]+

578.45410

262.9

[M]-

578.45520

262.9

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

4-[2-hydroxy-9-[5-[5-(1-hydroxytridecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2h-furan-5-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe