PubChemLite - 953760-80-0 (C28H38O3)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC1=CC(=CC2=C1OC(=O)C2)O)/C)/C)/C)C

InChI

InChI=1S/C28H38O3/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-14-23(5)15-16-24-17-26(29)18-25-19-27(30)31-28(24)25/h9,11,13,15,17-18,29H,6-8,10,12,14,16,19H2,1-5H3/b21-11+,22-13+,23-15+

InChIKey

KNRFZVZIHDOQLP-FPFQZNTGSA-N

Compound name

5-hydroxy-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3H-1-benzofuran-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]+	423.28938	214.6
[M+Na]+	445.27132	217.0
[M-H]-	421.27482	216.3
[M+NH4]+	440.31592	225.7
[M+K]+	461.24526	210.8
[M+H-H2O]+	405.27936	208.0
[M+HCOO]-	467.28030	226.9
[M+CH3COO]-	481.29595	229.9
[M+Na-2H]-	443.25677	206.1
[M]+	422.28155	217.1
[M]-	422.28265	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.28938

214.6

[M+Na]+

445.27132

217.0

[M-H]-

421.27482

216.3

[M+NH4]+

440.31592

225.7

[M+K]+

461.24526

210.8

[M+H-H2O]+

405.27936

208.0

[M+HCOO]-

467.28030

226.9

[M+CH3COO]-

481.29595

229.9

[M+Na-2H]-

443.25677

206.1

[M]+

422.28155

217.1

[M]-

422.28265

217.1

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

953760-80-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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