PubChemLite - 36371-60-5 (C34H38N4O3)

Structural Information

Molecular Formula

SMILES

CCOC1=NC(=NC=C1C(=O)OCC)N2CCN(CC2)CCC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C34H38N4O3/c1-3-40-31-30(32(39)41-4-2)26-35-33(36-31)38-24-22-37(23-25-38)21-20-34(27-14-8-5-9-15-27,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-19,26H,3-4,20-25H2,1-2H3

InChIKey

IAVMBAQQVULSHW-UHFFFAOYSA-N

Compound name

ethyl 4-ethoxy-2-[4-(3,3,3-triphenylpropyl)piperazin-1-yl]pyrimidine-5-carboxylate

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]+	551.30168	239.0
[M+Na]+	573.28362	239.1
[M-H]-	549.28712	246.1
[M+NH4]+	568.32822	235.4
[M+K]+	589.25756	231.3
[M+H-H2O]+	533.29166	221.6
[M+HCOO]-	595.29260	247.4
[M+CH3COO]-	609.30825	241.3
[M+Na-2H]-	571.26907	238.6
[M]+	550.29385	236.3
[M]-	550.29495	236.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.30168

239.0

[M+Na]+

573.28362

239.1

[M-H]-

549.28712

246.1

[M+NH4]+

568.32822

235.4

[M+K]+

589.25756

231.3

[M+H-H2O]+

533.29166

221.6

[M+HCOO]-

595.29260

247.4

[M+CH3COO]-

609.30825

241.3

[M+Na-2H]-

571.26907

238.6

[M]+

550.29385

236.3

[M]-

550.29495

236.3

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

36371-60-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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