CID 45050937

Dimethyl 2,6-dimethyl-4-(4-(4-methylphenyl)-2-thienyl)-1,4-dihydro-3,5-pyridinedicarboxylate

Structural Information

Molecular Formula
C22H23NO4S
SMILES
CC1=CC=C(C=C1)C2=CSC(=C2)C3C(=C(NC(=C3C(=O)OC)C)C)C(=O)OC
InChI
InChI=1S/C22H23NO4S/c1-12-6-8-15(9-7-12)16-10-17(28-11-16)20-18(21(24)26-4)13(2)23-14(3)19(20)22(25)27-5/h6-11,20,23H,1-5H3
InChIKey
RILRSOXWRFJYES-UHFFFAOYSA-N
Compound name
dimethyl 2,6-dimethyl-4-[4-(4-methylphenyl)thiophen-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.13477 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.14205 194.7
[M+Na]+ 420.12399 202.6
[M-H]- 396.12749 202.9
[M+NH4]+ 415.16859 206.6
[M+K]+ 436.09793 197.6
[M+H-H2O]+ 380.13203 186.9
[M+HCOO]- 442.13297 208.5
[M+CH3COO]- 456.14862 220.0
[M+Na-2H]- 418.10944 188.6
[M]+ 397.13422 199.8
[M]- 397.13532 199.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.