CID 45050962

662-713-9

Structural Information

Molecular Formula
C22H23NO5S
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC(=CS2)C3=CC=C(C=C3)OC)C(=O)OC
InChI
InChI=1S/C22H23NO5S/c1-12-18(21(24)27-4)20(19(13(2)23-12)22(25)28-5)17-10-15(11-29-17)14-6-8-16(26-3)9-7-14/h6-11,20,23H,1-5H3
InChIKey
XSFIYLWDZGLDHG-UHFFFAOYSA-N
Compound name
dimethyl 4-[4-(4-methoxyphenyl)thiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.1297 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.13698 197.8
[M+Na]+ 436.11892 205.3
[M-H]- 412.12242 205.9
[M+NH4]+ 431.16352 208.9
[M+K]+ 452.09286 201.0
[M+H-H2O]+ 396.12696 189.7
[M+HCOO]- 458.12790 211.7
[M+CH3COO]- 472.14355 222.2
[M+Na-2H]- 434.10437 191.9
[M]+ 413.12915 204.3
[M]- 413.13025 204.3
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

No patent data available for this compound.