PubChemLite - 831217-43-7 (C31H32N2O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(NC(=O)N1CCCCCC(=O)O)C2=CC=C(C=C2)C3=CC=CC=C3)C(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C31H32N2O5/c1-22-28(30(36)38-21-23-11-5-2-6-12-23)29(32-31(37)33(22)20-10-4-9-15-27(34)35)26-18-16-25(17-19-26)24-13-7-3-8-14-24/h2-3,5-8,11-14,16-19,29H,4,9-10,15,20-21H2,1H3,(H,32,37)(H,34,35)

InChIKey

GHFQWLNXJMUCGC-UHFFFAOYSA-N

Compound name

6-[4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-(4-phenylphenyl)-1,6-dihydropyrimidin-3-yl]hexanoic acid

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]+	513.23842	228.9
[M+Na]+	535.22036	242.4
[M+NH4]+	530.26496	232.4
[M+K]+	551.19430	234.5
[M-H]-	511.22386	233.8
[M+Na-2H]-	533.20581	236.1
[M]+	512.23059	232.0
[M]-	512.23169	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.23842

228.9

[M+Na]+

535.22036

242.4

[M+NH4]+

530.26496

232.4

[M+K]+

551.19430

234.5

[M-H]-

511.22386

233.8

[M+Na-2H]-

533.20581

236.1

[M]+

512.23059

232.0

[M]-

512.23169

232.0

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

831217-43-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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