CID 4499

Nisoldipine

Structural Information

Molecular Formula
C20H24N2O6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3
InChIKey
VKQFCGNPDRICFG-UHFFFAOYSA-N
Compound name
3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

821
References

27804
Patents

388.16342 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.170696 190.2
[M+Na]+ 411.152638 194.7
[M-H]- 387.156144 194.3
[M+NH4]+ 406.197243 198.8
[M+K]+ 427.126578 188.2
[M+H-H2O]+ 371.160680 186.1
[M+HCOO]- 433.161621 207.4
[M+CH3COO]- 447.177271 215.3
[M+Na-2H]- 409.138086 189.0
[M]+ 388.16287142 191.4
[M]- 388.16396858 191.4
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