CID 153994

Clevidipine

Structural Information

Molecular Formula
C21H23Cl2NO6
SMILES
CCCC(=O)OCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C
InChI
InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,18,24H,5,7,10H2,1-4H3
InChIKey
KPBZROQVTHLCDU-UHFFFAOYSA-N
Compound name
5-O-(butanoyloxymethyl) 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

136
References

2941
Patents

455.09024 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.09752 200.7
[M+Na]+ 478.07946 213.2
[M+NH4]+ 473.12406 204.6
[M+K]+ 494.05340 207.7
[M-H]- 454.08296 200.9
[M+Na-2H]- 476.06491 203.5
[M]+ 455.08969 202.8
[M]- 455.09079 202.8
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

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