CID 3066643

3,5-pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenyl-4h-1-benzopyran-8-yl)-, dimethyl ester

Structural Information

Molecular Formula
C27H25NO6
SMILES
CC1=C(OC2=C(C1=O)C=CC=C2C3C(=C(NC(=C3C(=O)OC)C)C)C(=O)OC)C4=CC=CC=C4
InChI
InChI=1S/C27H25NO6/c1-14-23(29)19-13-9-12-18(25(19)34-24(14)17-10-7-6-8-11-17)22-20(26(30)32-4)15(2)28-16(3)21(22)27(31)33-5/h6-13,22,28H,1-5H3
InChIKey
MHPRFJAYKKVBLY-UHFFFAOYSA-N
Compound name
dimethyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

459.16818 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.17546 212.5
[M+Na]+ 482.15740 220.8
[M-H]- 458.16090 221.9
[M+NH4]+ 477.20200 218.5
[M+K]+ 498.13134 217.6
[M+H-H2O]+ 442.16544 201.2
[M+HCOO]- 504.16638 227.2
[M+CH3COO]- 518.18203 236.8
[M+Na-2H]- 480.14285 210.5
[M]+ 459.16763 217.8
[M]- 459.16873 217.8
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

patents stripe