CID 3042516

59880-28-3

Structural Information

Molecular Formula
C22H24F3NO4
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC(=CC=C2)C(F)(F)F)C(=O)OCC=C
InChI
InChI=1S/C22H24F3NO4/c1-6-10-29-20(27)17-13(4)26-14(5)18(21(28)30-12(2)3)19(17)15-8-7-9-16(11-15)22(23,24)25/h6-9,11-12,19,26H,1,10H2,2-5H3
InChIKey
LWOKZVKLRPPKCT-UHFFFAOYSA-N
Compound name
5-O-propan-2-yl 3-O-prop-2-enyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

423.16574 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.17302 198.0
[M+Na]+ 446.15496 204.6
[M-H]- 422.15846 198.0
[M+NH4]+ 441.19956 206.3
[M+K]+ 462.12890 199.8
[M+H-H2O]+ 406.16300 187.3
[M+HCOO]- 468.16394 208.9
[M+CH3COO]- 482.17959 227.4
[M+Na-2H]- 444.14041 192.9
[M]+ 423.16519 196.8
[M]- 423.16629 196.8
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