CID 217867

39760-19-5

Structural Information

Molecular Formula
C21H24BrNO6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCC=C)C2=CC(=C(C(=C2)Br)OC)OC)C(=O)OC
InChI
InChI=1S/C21H24BrNO6/c1-7-8-29-21(25)17-12(3)23-11(2)16(20(24)28-6)18(17)13-9-14(22)19(27-5)15(10-13)26-4/h7,9-10,18,23H,1,8H2,2-6H3
InChIKey
LAJPPZUEVBJUTL-UHFFFAOYSA-N
Compound name
3-O-methyl 5-O-prop-2-enyl 4-(3-bromo-4,5-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

465.0787 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.08598 196.2
[M+Na]+ 488.06792 206.2
[M-H]- 464.07142 202.9
[M+NH4]+ 483.11252 207.1
[M+K]+ 504.04186 195.1
[M+H-H2O]+ 448.07596 193.3
[M+HCOO]- 510.07690 211.0
[M+CH3COO]- 524.09255 229.9
[M+Na-2H]- 486.05337 193.7
[M]+ 465.07815 220.6
[M]- 465.07925 220.6
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