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]+ 412.175456 197.4
[M+Na]+ 434.157398 204.6
[M-H]- 410.160904 197.6
[M+NH4]+ 429.202003 203.9
[M+K]+ 450.131338 199.3
[M+H-H2O]+ 394.165440 183.0
[M+HCOO]- 456.166381 206.6
[M+CH3COO]- 470.182031 226.8
[M+Na-2H]- 432.142846 191.7
[M]+ 411.16763142 194.7
[M]- 411.16872858 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