CID 1523982

401636-24-6

Structural Information

Molecular Formula

C₂₁H₂₇NO₄

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=C(C=C2)C(C)(C)C)C(=O)OC

InChI

InChI=1S/C21H27NO4/c1-12-16(19(23)25-6)18(17(13(2)22-12)20(24)26-7)14-8-10-15(11-9-14)21(3,4)5/h8-11,18,22H,1-7H3

InChIKey

RPAKOPLFCWVSOQ-UHFFFAOYSA-N

Compound name

dimethyl 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 357.194 Da
Monoisotopic Mass: 4.4
XlogP (predicted)

Profile

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]+	358.201276	185.7
[M+Na]+	380.183218	192.6
[M-H]-	356.186724	190.1
[M+NH4]+	375.227823	197.2
[M+K]+	396.157158	189.6
[M+H-H2O]+	340.191260	178.0
[M+HCOO]-	402.192201	201.1
[M+CH3COO]-	416.207851	216.4
[M+Na-2H]-	378.168666	184.1
[M]+	357.19345142	189.0
[M]-	357.19454858	189.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.