PubChemLite - 72983-76-7 (C34H37NO4)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H]([C@@H]([C@H](N1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C34H37NO4/c1-5-13-27(14-6-1)22-36-26-31-33(38-24-29-17-9-3-10-18-29)34(39-25-30-19-11-4-12-20-30)32(21-35-31)37-23-28-15-7-2-8-16-28/h1-20,31-35H,21-26H2/t31-,32+,33-,34-/m1/s1

InChIKey

HHIIDKLQTCPFQA-KMKAFXEASA-N

Compound name

(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine

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]+	524.27958	230.7
[M+Na]+	546.26152	230.1
[M-H]-	522.26502	240.1
[M+NH4]+	541.30612	231.6
[M+K]+	562.23546	222.8
[M+H-H2O]+	506.26956	215.1
[M+HCOO]-	568.27050	244.4
[M+CH3COO]-	582.28615	234.4
[M+Na-2H]-	544.24697	229.4
[M]+	523.27175	228.1
[M]-	523.27285	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.27958

230.7

[M+Na]+

546.26152

230.1

[M-H]-

522.26502

240.1

[M+NH4]+

541.30612

231.6

[M+K]+

562.23546

222.8

[M+H-H2O]+

506.26956

215.1

[M+HCOO]-

568.27050

244.4

[M+CH3COO]-

582.28615

234.4

[M+Na-2H]-

544.24697

229.4

[M]+

523.27175

228.1

[M]-

523.27285

228.1

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

72983-76-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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