CID 3042519

59880-31-8

Structural Information

Molecular Formula
C21H23NO5
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2OC)C(=O)OCC#C)C)C
InChI
InChI=1S/C21H23NO5/c1-6-12-27-21(24)18-14(4)22-13(3)17(20(23)26-7-2)19(18)15-10-8-9-11-16(15)25-5/h1,8-11,19,22H,7,12H2,2-5H3
InChIKey
HJNACVRPYYOCBU-UHFFFAOYSA-N
Compound name
3-O-ethyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

369.15762 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.164896 186.1
[M+Na]+ 392.146838 194.8
[M-H]- 368.150344 187.8
[M+NH4]+ 387.191443 195.1
[M+K]+ 408.120778 189.7
[M+H-H2O]+ 352.154880 171.7
[M+HCOO]- 414.155821 197.9
[M+CH3COO]- 428.171471 221.4
[M+Na-2H]- 390.132286 182.8
[M]+ 369.15707142 184.3
[M]- 369.15816858 184.3
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