PubChemLite - 125515-31-3 (C35H32N4O4)

Structural Information

Molecular Formula

SMILES

C1[C@H](O[C@H](CN1C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)N5C=CC(=NC5=O)NC(=O)C6=CC=CC=C6)CO

InChI

InChI=1S/C35H32N4O4/c40-25-30-23-38(24-32(43-30)39-22-21-31(37-34(39)42)36-33(41)26-13-5-1-6-14-26)35(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-22,30,32,40H,23-25H2,(H,36,37,41,42)/t30-,32+/m0/s1

InChIKey

DMFVVKPXZHMPKX-XDFJSJKPSA-N

Compound name

N-[1-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-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]+	573.24968	237.2
[M+Na]+	595.23162	237.8
[M-H]-	571.23512	248.5
[M+NH4]+	590.27622	231.2
[M+K]+	611.20556	231.1
[M+H-H2O]+	555.23966	220.1
[M+HCOO]-	617.24060	246.5
[M+CH3COO]-	631.25625	239.7
[M+Na-2H]-	593.21707	238.9
[M]+	572.24185	231.1
[M]-	572.24295	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.24968

237.2

[M+Na]+

595.23162

237.8

[M-H]-

571.23512

248.5

[M+NH4]+

590.27622

231.2

[M+K]+

611.20556

231.1

[M+H-H2O]+

555.23966

220.1

[M+HCOO]-

617.24060

246.5

[M+CH3COO]-

631.25625

239.7

[M+Na-2H]-

593.21707

238.9

[M]+

572.24185

231.1

[M]-

572.24295

231.1

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

125515-31-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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