CID 22898668

Dehydro lacidipine

Structural Information

Molecular Formula
C26H31NO6
SMILES
CCOC(=O)C1=C(N=C(C(=C1C2=CC=CC=C2/C=C/C(=O)OC(C)(C)C)C(=O)OCC)C)C
InChI
InChI=1S/C26H31NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15H,8-9H2,1-7H3/b15-14+
InChIKey
GYEICLHNCXDXIW-CCEZHUSRSA-N
Compound name
diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]pyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

453.21515 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.22243 208.8
[M+Na]+ 476.20437 214.9
[M-H]- 452.20787 214.2
[M+NH4]+ 471.24897 216.7
[M+K]+ 492.17831 212.4
[M+H-H2O]+ 436.21241 199.7
[M+HCOO]- 498.21335 225.2
[M+CH3COO]- 512.22900 235.3
[M+Na-2H]- 474.18982 205.5
[M]+ 453.21460 217.7
[M]- 453.21570 217.7
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