CID 3042520

59880-32-9

Structural Information

Molecular Formula
C23H25NO6
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC=C(C=C2)CCC(=O)O)C(=O)OCC#C)C)C
InChI
InChI=1S/C23H25NO6/c1-5-13-30-23(28)20-15(4)24-14(3)19(22(27)29-6-2)21(20)17-10-7-16(8-11-17)9-12-18(25)26/h1,7-8,10-11,21,24H,6,9,12-13H2,2-4H3,(H,25,26)
InChIKey
JKEFSKQFTYHURW-UHFFFAOYSA-N
Compound name
3-[4-(3-ethoxycarbonyl-2,6-dimethyl-5-prop-2-ynoxycarbonyl-1,4-dihydropyridin-4-yl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

411.16818 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.17546 197.4
[M+Na]+ 434.15740 204.6
[M-H]- 410.16090 197.6
[M+NH4]+ 429.20200 203.9
[M+K]+ 450.13134 199.3
[M+H-H2O]+ 394.16544 183.0
[M+HCOO]- 456.16638 206.6
[M+CH3COO]- 470.18203 226.8
[M+Na-2H]- 432.14285 191.7
[M]+ 411.16763 194.7
[M]- 411.16873 194.7
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