PubChemLite - 51014-26-7 (C28H32O5)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=O)O2)OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)O

InChI

InChI=1S/C28H32O5/c1-2-3-5-10-22(29)15-16-23-24-17-27(30)32-26(24)18-25(23)33-28(31)21-13-11-20(12-14-21)19-8-6-4-7-9-19/h4,6-9,11-16,22-26,29H,2-3,5,10,17-18H2,1H3/b16-15+/t22-,23+,24+,25+,26-/m0/s1

InChIKey

VUHYYFILFMCYQI-QCRMGOLMSA-N

Compound name

[(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

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]+	449.23226	213.1
[M+Na]+	471.21420	215.7
[M-H]-	447.21770	221.9
[M+NH4]+	466.25880	223.9
[M+K]+	487.18814	211.2
[M+H-H2O]+	431.22224	205.7
[M+HCOO]-	493.22318	227.9
[M+CH3COO]-	507.23883	229.1
[M+Na-2H]-	469.19965	206.2
[M]+	448.22443	214.3
[M]-	448.22553	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.23226

213.1

[M+Na]+

471.21420

215.7

[M-H]-

447.21770

221.9

[M+NH4]+

466.25880

223.9

[M+K]+

487.18814

211.2

[M+H-H2O]+

431.22224

205.7

[M+HCOO]-

493.22318

227.9

[M+CH3COO]-

507.23883

229.1

[M+Na-2H]-

469.19965

206.2

[M]+

448.22443

214.3

[M]-

448.22553

214.3

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

51014-26-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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