CID 217745

39562-63-5

Structural Information

Molecular Formula
C21H25NO4
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C)C(=O)OCC=C)C)C
InChI
InChI=1S/C21H25NO4/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/h6,8-11,19,22H,1,7,12H2,2-5H3
InChIKey
MCZNMUAPWJIZET-UHFFFAOYSA-N
Compound name
3-O-ethyl 5-O-prop-2-enyl 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

355.17834 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.18562 185.3
[M+Na]+ 378.16756 192.1
[M-H]- 354.17106 189.3
[M+NH4]+ 373.21216 196.6
[M+K]+ 394.14150 187.7
[M+H-H2O]+ 338.17560 176.8
[M+HCOO]- 400.17654 202.4
[M+CH3COO]- 414.19219 215.8
[M+Na-2H]- 376.15301 182.6
[M]+ 355.17779 188.3
[M]- 355.17889 188.3
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