PubChemLite - 116308-51-1 (C41H41N5O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)C6=NC=CC(=C6)C#N)C(=O)OC

InChI

InChI=1S/C41H41N5O4/c1-28-36(40(47)49-3)38(35-26-31(27-42)18-20-43-35)37(29(2)44-28)41(48)50-25-19-30-14-16-34(17-15-30)45-21-23-46(24-22-45)39(32-10-6-4-7-11-32)33-12-8-5-9-13-33/h4-18,20,26,38-39,44H,19,21-25H2,1-3H3

InChIKey

XJXSFOGLRDLNTK-UHFFFAOYSA-N

Compound name

5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 4-(4-cyanopyridin-2-yl)-2,6-dimethyl-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]+	668.32314	260.6
[M+Na]+	690.30508	262.1
[M-H]-	666.30858	264.6
[M+NH4]+	685.34968	251.0
[M+K]+	706.27902	250.5
[M+H-H2O]+	650.31312	236.5
[M+HCOO]-	712.31406	261.7
[M+CH3COO]-	726.32971	258.5
[M+Na-2H]-	688.29053	252.1
[M]+	667.31531	250.1
[M]-	667.31641	250.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

668.32314

260.6

[M+Na]+

690.30508

262.1

[M-H]-

666.30858

264.6

[M+NH4]+

685.34968

251.0

[M+K]+

706.27902

250.5

[M+H-H2O]+

650.31312

236.5

[M+HCOO]-

712.31406

261.7

[M+CH3COO]-

726.32971

258.5

[M+Na-2H]-

688.29053

252.1

[M]+

667.31531

250.1

[M]-

667.31641

250.1

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

116308-51-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe