CID 10664296

Desisobutyl nisoldipine

Structural Information

Molecular Formula
C16H16N2O6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C16H16N2O6/c1-8-12(15(19)20)14(13(9(2)17-8)16(21)24-3)10-6-4-5-7-11(10)18(22)23/h4-7,14,17H,1-3H3,(H,19,20)
InChIKey
IGTNUCYFOBDUEF-UHFFFAOYSA-N
Compound name
5-methoxycarbonyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

233
Patents

332.10083 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.10811 172.3
[M+Na]+ 355.09005 178.4
[M-H]- 331.09355 175.7
[M+NH4]+ 350.13465 182.5
[M+K]+ 371.06399 171.3
[M+H-H2O]+ 315.09809 169.0
[M+HCOO]- 377.09903 190.4
[M+CH3COO]- 391.11468 200.8
[M+Na-2H]- 353.07550 173.8
[M]+ 332.10028 171.1
[M]- 332.10138 171.1
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