PubChemLite - 65193-77-3 (C32H43N3O4)

Structural Information

Molecular Formula

SMILES

CC1C(=C(NC(=C1C(=O)OCCNC(C)CC2=CC=CC=C2)C)C)C(=O)OCCNC(C)CC3=CC=CC=C3

InChI

InChI=1S/C32H43N3O4/c1-22(20-27-12-8-6-9-13-27)33-16-18-38-31(36)29-24(3)30(26(5)35-25(29)4)32(37)39-19-17-34-23(2)21-28-14-10-7-11-15-28/h6-15,22-24,33-35H,16-21H2,1-5H3

InChIKey

MJCOSRGCFDIPIS-UHFFFAOYSA-N

Compound name

bis[2-(1-phenylpropan-2-ylamino)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate

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]+	534.33268	236.6
[M+Na]+	556.31462	235.4
[M-H]-	532.31812	241.4
[M+NH4]+	551.35922	238.3
[M+K]+	572.28856	230.8
[M+H-H2O]+	516.32266	224.3
[M+HCOO]-	578.32360	250.7
[M+CH3COO]-	592.33925	255.6
[M+Na-2H]-	554.30007	230.4
[M]+	533.32485	238.0
[M]-	533.32595	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.33268

236.6

[M+Na]+

556.31462

235.4

[M-H]-

532.31812

241.4

[M+NH4]+

551.35922

238.3

[M+K]+

572.28856

230.8

[M+H-H2O]+

516.32266

224.3

[M+HCOO]-

578.32360

250.7

[M+CH3COO]-

592.33925

255.6

[M+Na-2H]-

554.30007

230.4

[M]+

533.32485

238.0

[M]-

533.32595

238.0

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

65193-77-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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