CID 9802887

(rac)-mem 1003

Structural Information

Molecular Formula
C22H25ClN2O5
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC(=C2Cl)C#N)C(=O)OCCOC
InChI
InChI=1S/C22H25ClN2O5/c1-12(2)30-22(27)18-14(4)25-13(3)17(21(26)29-10-9-28-5)19(18)16-8-6-7-15(11-24)20(16)23/h6-8,12,19,25H,9-10H2,1-5H3
InChIKey
GTIKSQYSAKETQA-UHFFFAOYSA-N
Compound name
3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(2-chloro-3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

104
Patents

432.1452 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.15248 197.5
[M+Na]+ 455.13442 206.5
[M-H]- 431.13792 200.5
[M+NH4]+ 450.17902 205.5
[M+K]+ 471.10836 201.4
[M+H-H2O]+ 415.14246 183.6
[M+HCOO]- 477.14340 206.4
[M+CH3COO]- 491.15905 235.8
[M+Na-2H]- 453.11987 192.7
[M]+ 432.14465 198.9
[M]- 432.14575 198.9
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