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

1
Patents

369.15762 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.16490 186.1
[M+Na]+ 392.14684 194.8
[M-H]- 368.15034 187.8
[M+NH4]+ 387.19144 195.1
[M+K]+ 408.12078 189.7
[M+H-H2O]+ 352.15488 171.7
[M+HCOO]- 414.15582 197.9
[M+CH3COO]- 428.17147 221.4
[M+Na-2H]- 390.13229 182.8
[M]+ 369.15707 184.3
[M]- 369.15817 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