CID 45050968

853313-71-0

Structural Information

Molecular Formula
C22H22ClNO5
SMILES
CC1=C(C=C(C=C1)C2=CC=C(O2)C3C(=C(NC(=C3C(=O)OC)C)C)C(=O)OC)Cl
InChI
InChI=1S/C22H22ClNO5/c1-11-6-7-14(10-15(11)23)16-8-9-17(29-16)20-18(21(25)27-4)12(2)24-13(3)19(20)22(26)28-5/h6-10,20,24H,1-5H3
InChIKey
TWZQPKBGZKXZST-UHFFFAOYSA-N
Compound name
dimethyl 4-[5-(3-chloro-4-methylphenyl)furan-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

415.11865 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.12593 197.3
[M+Na]+ 438.10787 206.8
[M-H]- 414.11137 206.5
[M+NH4]+ 433.15247 207.7
[M+K]+ 454.08181 202.7
[M+H-H2O]+ 398.11591 189.7
[M+HCOO]- 460.11685 210.7
[M+CH3COO]- 474.13250 224.0
[M+Na-2H]- 436.09332 192.9
[M]+ 415.11810 204.8
[M]- 415.11920 204.8
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.