PubChemLite - 817204-32-3 (C31H26FN3O7)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)F

InChI

InChI=1S/C31H26FN3O7/c1-31(32)25(42-28(38)22-15-9-4-10-16-22)23(19-40-27(37)21-13-7-3-8-14-21)41-29(31)35-18-17-24(34-30(35)39)33-26(36)20-11-5-2-6-12-20/h2-18,23,25,29H,19H2,1H3,(H,33,34,36,39)/t23-,25-,29-,31-/m1/s1

InChIKey

MXEQSUUFNWPUJH-RDWHIKKYSA-N

Compound name

[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-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]+	572.18278	233.0
[M+Na]+	594.16472	236.8
[M-H]-	570.16822	245.3
[M+NH4]+	589.20932	233.9
[M+K]+	610.13866	234.3
[M+H-H2O]+	554.17276	218.7
[M+HCOO]-	616.17370	247.9
[M+CH3COO]-	630.18935	252.6
[M+Na-2H]-	592.15017	230.2
[M]+	571.17495	234.7
[M]-	571.17605	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.18278

233.0

[M+Na]+

594.16472

236.8

[M-H]-

570.16822

245.3

[M+NH4]+

589.20932

233.9

[M+K]+

610.13866

234.3

[M+H-H2O]+

554.17276

218.7

[M+HCOO]-

616.17370

247.9

[M+CH3COO]-

630.18935

252.6

[M+Na-2H]-

592.15017

230.2

[M]+

571.17495

234.7

[M]-

571.17605

234.7

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

817204-32-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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