CID 10385461

Dehydro nisoldipine

Structural Information

Molecular Formula
C20H22N2O6
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/C20H22N2O6/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/h6-9,11H,10H2,1-5H3
InChIKey
PCNPLNDGLOCZGS-UHFFFAOYSA-N
Compound name
5-O-methyl 3-O-(2-methylpropyl) 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

386.1478 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.15508 189.3
[M+Na]+ 409.13702 195.2
[M-H]- 385.14052 195.1
[M+NH4]+ 404.18162 198.7
[M+K]+ 425.11096 189.4
[M+H-H2O]+ 369.14506 184.7
[M+HCOO]- 431.14600 209.4
[M+CH3COO]- 445.16165 217.4
[M+Na-2H]- 407.12247 189.4
[M]+ 386.14725 193.6
[M]- 386.14835 193.6
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

No patent data available for this compound.