CID 217747

39562-66-8

Structural Information

Molecular Formula
C21H23NO4
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C)C(=O)OCC#C)C)C
InChI
InChI=1S/C21H23NO4/c1-6-12-26-21(24)18-15(5)22-14(4)17(20(23)25-7-2)19(18)16-11-9-8-10-13(16)3/h1,8-11,19,22H,7,12H2,2-5H3
InChIKey
MGRFELFEFOFMSO-UHFFFAOYSA-N
Compound name
3-O-ethyl 5-O-prop-2-ynyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

353.16272 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.17000 184.0
[M+Na]+ 376.15194 193.0
[M-H]- 352.15544 185.8
[M+NH4]+ 371.19654 193.7
[M+K]+ 392.12588 187.2
[M+H-H2O]+ 336.15998 169.8
[M+HCOO]- 398.16092 195.6
[M+CH3COO]- 412.17657 219.4
[M+Na-2H]- 374.13739 180.6
[M]+ 353.16217 181.0
[M]- 353.16327 181.0
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

patents stripe