PubChemLite - 195385-94-5 (C31H25NO8)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)OC3=CN=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5

InChI

InChI=1S/C31H25NO8/c33-28(21-11-4-1-5-12-21)36-20-25-26(39-29(34)22-13-6-2-7-14-22)27(40-30(35)23-15-8-3-9-16-23)31(38-25)37-24-17-10-18-32-19-24/h1-19,25-27,31H,20H2/t25-,26-,27-,31-/m1/s1

InChIKey

GEZTWXRJGOCJSR-ACXCVDCASA-N

Compound name

[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-pyridin-3-yloxyoxolan-2-yl]methyl benzoate

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]+	540.16528	225.2
[M+Na]+	562.14722	226.4
[M-H]-	538.15072	239.0
[M+NH4]+	557.19182	226.4
[M+K]+	578.12116	225.4
[M+H-H2O]+	522.15526	212.1
[M+HCOO]-	584.15620	241.3
[M+CH3COO]-	598.17185	242.6
[M+Na-2H]-	560.13267	222.2
[M]+	539.15745	228.3
[M]-	539.15855	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.16528

225.2

[M+Na]+

562.14722

226.4

[M-H]-

538.15072

239.0

[M+NH4]+

557.19182

226.4

[M+K]+

578.12116

225.4

[M+H-H2O]+

522.15526

212.1

[M+HCOO]-

584.15620

241.3

[M+CH3COO]-

598.17185

242.6

[M+Na-2H]-

560.13267

222.2

[M]+

539.15745

228.3

[M]-

539.15855

228.3

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

195385-94-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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