PubChemLite - 49646-21-1 (C30H36N2O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)N2CCN(CC2)CC(COC3=C(C=CC(=C3)OCC4=CC=CC=C4)C(=O)C)O)C

InChI

InChI=1S/C30H36N2O4/c1-22-9-10-26(17-23(22)2)32-15-13-31(14-16-32)19-27(34)21-36-30-18-28(11-12-29(30)24(3)33)35-20-25-7-5-4-6-8-25/h4-12,17-18,27,34H,13-16,19-21H2,1-3H3

InChIKey

CKXDFACCTRZWEC-UHFFFAOYSA-N

Compound name

1-[2-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-4-phenylmethoxyphenyl]ethanone

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]+	489.27480	223.3
[M+Na]+	511.25674	225.0
[M-H]-	487.26024	230.2
[M+NH4]+	506.30134	225.7
[M+K]+	527.23068	219.3
[M+H-H2O]+	471.26478	209.7
[M+HCOO]-	533.26572	234.6
[M+CH3COO]-	547.28137	240.3
[M+Na-2H]-	509.24219	218.7
[M]+	488.26697	222.5
[M]-	488.26807	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.27480

223.3

[M+Na]+

511.25674

225.0

[M-H]-

487.26024

230.2

[M+NH4]+

506.30134

225.7

[M+K]+

527.23068

219.3

[M+H-H2O]+

471.26478

209.7

[M+HCOO]-

533.26572

234.6

[M+CH3COO]-

547.28137

240.3

[M+Na-2H]-

509.24219

218.7

[M]+

488.26697

222.5

[M]-

488.26807

222.5

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

49646-21-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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