PubChemLite - Chebi:231737 (C26H38O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=O)O1)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O

InChI

InChI=1S/C26H38O3/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-24-25(27)18-23(6)29-26(24)28/h10,12,14,16,18,27H,7-9,11,13,15,17H2,1-6H3/b20-12+,21-14+,22-16+

InChIKey

WWGXUYIEOFNMHZ-VOLDSXALSA-N

Compound name

4-hydroxy-6-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]pyran-2-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]+	399.28938	204.6
[M+Na]+	421.27132	208.0
[M-H]-	397.27482	206.0
[M+NH4]+	416.31592	214.3
[M+K]+	437.24526	202.7
[M+H-H2O]+	381.27936	197.3
[M+HCOO]-	443.28030	218.8
[M+CH3COO]-	457.29595	226.3
[M+Na-2H]-	419.25677	197.5
[M]+	398.28155	208.7
[M]-	398.28265	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.28938

204.6

[M+Na]+

421.27132

208.0

[M-H]-

397.27482

206.0

[M+NH4]+

416.31592

214.3

[M+K]+

437.24526

202.7

[M+H-H2O]+

381.27936

197.3

[M+HCOO]-

443.28030

218.8

[M+CH3COO]-

457.29595

226.3

[M+Na-2H]-

419.25677

197.5

[M]+

398.28155

208.7

[M]-

398.28265

208.7

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

Chebi:231737

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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