PubChemLite - Methyl (2e,10e,12e,16z,18e)-6-(acetyloxy)-17-ethyl-3,5,7,9,11,15-hexamethyl-19-(3-methyl-6-oxo-3,6-dihydro-2h-pyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoate (C36H52O7)

Structural Information

Molecular Formula

SMILES

CC/C(=C/C(C)C/C=C/C(=C/C(C)C(=O)C(C)C(C(C)C/C(=C/C(=O)OC)/C)OC(=O)C)/C)/C=C/C1C(C=CC(=O)O1)C

InChI

InChI=1S/C36H52O7/c1-11-31(16-17-32-26(5)15-18-33(38)43-32)21-24(3)14-12-13-23(2)19-27(6)35(40)29(8)36(42-30(9)37)28(7)20-25(4)22-34(39)41-10/h12-13,15-19,21-22,24,26-29,32,36H,11,14,20H2,1-10H3/b13-12+,17-16+,23-19+,25-22+,31-21-

InChIKey

PSKQGMWHPXUKEN-PYABXZEOSA-N

Compound name

methyl (2E,10E,12E,16Z,18E)-6-acetyloxy-17-ethyl-3,5,7,9,11,15-hexamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoate

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]+	597.37858	234.1
[M+Na]+	619.36052	250.1
[M-H]-	595.36402	242.6
[M+NH4]+	614.40512	256.4
[M+K]+	635.33446	250.3
[M+H-H2O]+	579.36856	244.3
[M+HCOO]-	641.36950	235.0
[M+CH3COO]-	655.38515	265.9
[M+Na-2H]-	617.34597	229.2
[M]+	596.37075	237.0
[M]-	596.37185	237.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.37858

234.1

[M+Na]+

619.36052

250.1

[M-H]-

595.36402

242.6

[M+NH4]+

614.40512

256.4

[M+K]+

635.33446

250.3

[M+H-H2O]+

579.36856

244.3

[M+HCOO]-

641.36950

235.0

[M+CH3COO]-

655.38515

265.9

[M+Na-2H]-

617.34597

229.2

[M]+

596.37075

237.0

[M]-

596.37185

237.0

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

Methyl (2e,10e,12e,16z,18e)-6-(acetyloxy)-17-ethyl-3,5,7,9,11,15-hexamethyl-19-(3-methyl-6-oxo-3,6-dihydro-2h-pyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe