PubChemLite - 67219-55-0 (C37H35N3O7)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H](C[C@@H](O4)N5C=CC(=NC5=O)NC(=O)C6=CC=CC=C6)O

InChI

InChI=1S/C37H35N3O7/c1-44-29-17-13-27(14-18-29)37(26-11-7-4-8-12-26,28-15-19-30(45-2)20-16-28)46-24-32-31(41)23-34(47-32)40-22-21-33(39-36(40)43)38-35(42)25-9-5-3-6-10-25/h3-22,31-32,34,41H,23-24H2,1-2H3,(H,38,39,42,43)/t31-,32+,34+/m0/s1

InChIKey

MYSNCIZBPUPZMQ-VOTWKOMSSA-N

Compound name

N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

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]+	634.25478	247.9
[M+Na]+	656.23672	248.9
[M-H]-	632.24022	262.3
[M+NH4]+	651.28132	243.1
[M+K]+	672.21066	245.9
[M+H-H2O]+	616.24476	232.8
[M+HCOO]-	678.24570	260.7
[M+CH3COO]-	692.26135	251.6
[M+Na-2H]-	654.22217	246.1
[M]+	633.24695	249.3
[M]-	633.24805	249.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

634.25478

247.9

[M+Na]+

656.23672

248.9

[M-H]-

632.24022

262.3

[M+NH4]+

651.28132

243.1

[M+K]+

672.21066

245.9

[M+H-H2O]+

616.24476

232.8

[M+HCOO]-

678.24570

260.7

[M+CH3COO]-

692.26135

251.6

[M+Na-2H]-

654.22217

246.1

[M]+

633.24695

249.3

[M]-

633.24805

249.3

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

67219-55-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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