5-ethyl-2-[(2e,5e,7e,11e)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3-methylpyran-4-one (C26H38O4)

Structural Information

Molecular Formula

SMILES

CCC1=C(OC(=C(C1=O)C)C/C=C(\C)/C/C=C/C(=C/C(C)C(/C(=C/C)/C)O)/C)OC

InChI

InChI=1S/C26H38O4/c1-9-19(5)24(27)20(6)16-18(4)13-11-12-17(3)14-15-23-21(7)25(28)22(10-2)26(29-8)30-23/h9,11,13-14,16,20,24,27H,10,12,15H2,1-8H3/b13-11+,17-14+,18-16+,19-9+

InChIKey

KARZXNDNDLSNJC-NFDXLUQOSA-N

Compound name

5-ethyl-2-[(2E,5E,7E,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3-methylpyran-4-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]+	415.284276	205.4
[M+Na]+	437.266218	209.3
[M-H]-	413.269724	207.2
[M+NH4]+	432.310823	214.6
[M+K]+	453.240158	205.4
[M+H-H2O]+	397.274260	198.5
[M+HCOO]-	459.275201	218.8
[M+CH3COO]-	473.290851	230.6
[M+Na-2H]-	435.251666	196.8
[M]+	414.27645142	210.7
[M]-	414.27754858	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.284276

205.4

[M+Na]+

437.266218

209.3

[M-H]-

413.269724

207.2

[M+NH4]+

432.310823

214.6

[M+K]+

453.240158

205.4

[M+H-H2O]+

397.274260

198.5

[M+HCOO]-

459.275201

218.8

[M+CH3COO]-

473.290851

230.6

[M+Na-2H]-

435.251666

196.8

[M]+

414.27645142

210.7

[M]-

414.27754858

210.7

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

5-ethyl-2-[(2e,5e,7e,11e)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-6-methoxy-3-methylpyran-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe