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

6
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

literature stripe

Patent stripe

patents stripe