PubChemLite - 195386-01-7 (C35H27NO8)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)OC3=CC=CC4=C3C=CC=N4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6

InChI

InChI=1S/C35H27NO8/c37-32(23-12-4-1-5-13-23)40-22-29-30(43-33(38)24-14-6-2-7-15-24)31(44-34(39)25-16-8-3-9-17-25)35(42-29)41-28-20-10-19-27-26(28)18-11-21-36-27/h1-21,29-31,35H,22H2/t29-,30-,31-,35-/m1/s1

InChIKey

TVQNCGGNLKCROU-VLMNPVQYSA-N

Compound name

[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-quinolin-5-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]+	590.18093	237.5
[M+Na]+	612.16287	238.6
[M-H]-	588.16637	251.7
[M+NH4]+	607.20747	237.3
[M+K]+	628.13681	237.1
[M+H-H2O]+	572.17091	223.6
[M+HCOO]-	634.17185	251.4
[M+CH3COO]-	648.18750	242.5
[M+Na-2H]-	610.14832	234.5
[M]+	589.17310	240.5
[M]-	589.17420	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.18093

237.5

[M+Na]+

612.16287

238.6

[M-H]-

588.16637

251.7

[M+NH4]+

607.20747

237.3

[M+K]+

628.13681

237.1

[M+H-H2O]+

572.17091

223.6

[M+HCOO]-

634.17185

251.4

[M+CH3COO]-

648.18750

242.5

[M+Na-2H]-

610.14832

234.5

[M]+

589.17310

240.5

[M]-

589.17420

240.5

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

195386-01-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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