CID 89767

Niludipine

Structural Information

Molecular Formula
C25H34N2O8
SMILES
CCCOCCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCOCCC)C)C
InChI
InChI=1S/C25H34N2O8/c1-5-10-32-12-14-34-24(28)21-17(3)26-18(4)22(25(29)35-15-13-33-11-6-2)23(21)19-8-7-9-20(16-19)27(30)31/h7-9,16,23,26H,5-6,10-15H2,1-4H3
InChIKey
VZWXXKDFACOXNT-UHFFFAOYSA-N
Compound name
bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

25
References

2926
Patents

490.2315 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.238776 219.5
[M+Na]+ 513.220718 221.3
[M-H]- 489.224224 222.4
[M+NH4]+ 508.265323 223.6
[M+K]+ 529.194658 214.7
[M+H-H2O]+ 473.228760 213.5
[M+HCOO]- 535.229701 236.1
[M+CH3COO]- 549.245351 233.3
[M+Na-2H]- 511.206166 217.5
[M]+ 490.23095142 225.5
[M]- 490.23204858 225.5
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