CID 68817

Mesudipine

Structural Information

Molecular Formula
C19H24N2O4S
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=C(N=CC=C2)SC)C(=O)OCC)C)C
InChI
InChI=1S/C19H24N2O4S/c1-6-24-18(22)14-11(3)21-12(4)15(19(23)25-7-2)16(14)13-9-8-10-20-17(13)26-5/h8-10,16,21H,6-7H2,1-5H3
InChIKey
DYGIPCPWPHKLMC-UHFFFAOYSA-N
Compound name
diethyl 2,6-dimethyl-4-(2-methylsulfanyl-3-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

128
Patents

376.1457 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.152976 188.5
[M+Na]+ 399.134918 195.5
[M-H]- 375.138424 191.3
[M+NH4]+ 394.179523 198.1
[M+K]+ 415.108858 190.8
[M+H-H2O]+ 359.142960 179.7
[M+HCOO]- 421.143901 199.6
[M+CH3COO]- 435.159551 216.8
[M+Na-2H]- 397.120366 184.6
[M]+ 376.14515142 194.1
[M]- 376.14624858 194.1
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