CID 4494

Nilvadipine

Structural Information

Molecular Formula
C19H19N3O6
SMILES
CC1=C(C(C(=C(N1)C#N)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC(C)C
InChI
InChI=1S/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3
InChIKey
FAIIFDPAEUKBEP-UHFFFAOYSA-N
Compound name
3-O-methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

264
References

21289
Patents

385.12738 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.13466 193.0
[M+Na]+ 408.11660 199.5
[M-H]- 384.12010 195.7
[M+NH4]+ 403.16120 200.2
[M+K]+ 424.09054 192.7
[M+H-H2O]+ 368.12464 182.0
[M+HCOO]- 430.12558 207.0
[M+CH3COO]- 444.14123 222.4
[M+Na-2H]- 406.10205 191.4
[M]+ 385.12683 187.9
[M]- 385.12793 187.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe