PubChemLite - 3-(11,12-dihydroxy-15,19-dotriacontadienyl)-5-methyl-2(5h)-furanone, 9ci (C37H66O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC/C=C\CC/C=C\CCC(C(CCCCCCCCCCC1=CC(OC1=O)C)O)O

InChI

InChI=1S/C37H66O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-30-35(38)36(39)31-28-25-22-19-18-20-23-26-29-34-32-33(2)41-37(34)40/h14-15,21,24,32-33,35-36,38-39H,3-13,16-20,22-23,25-31H2,1-2H3/b15-14-,24-21-

InChIKey

ULFROYYCMRNCTL-ACNZRUBCSA-N

Compound name

4-[(15Z,19Z)-11,12-dihydroxydotriaconta-15,19-dienyl]-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]+	575.50338	263.0
[M+Na]+	597.48532	257.2
[M-H]-	573.48882	235.3
[M+NH4]+	592.52992	247.9
[M+K]+	613.45926	250.6
[M+H-H2O]+	557.49336	253.6
[M+HCOO]-	619.49430	259.7
[M+CH3COO]-	633.50995	257.4
[M+Na-2H]-	595.47077	249.8
[M]+	574.49555	247.8
[M]-	574.49665	247.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.50338

263.0

[M+Na]+

597.48532

257.2

[M-H]-

573.48882

235.3

[M+NH4]+

592.52992

247.9

[M+K]+

613.45926

250.6

[M+H-H2O]+

557.49336

253.6

[M+HCOO]-

619.49430

259.7

[M+CH3COO]-

633.50995

257.4

[M+Na-2H]-

595.47077

249.8

[M]+

574.49555

247.8

[M]-

574.49665

247.8

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

3-(11,12-dihydroxy-15,19-dotriacontadienyl)-5-methyl-2(5h)-furanone, 9ci

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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