CID 10091655

113578-26-0

Structural Information

Molecular Formula
C20H24N2O6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-7-6-8-15(9-14)22(25)26/h6-9,11,18,21H,10H2,1-5H3
InChIKey
MRSJBSHLMOBYSH-UHFFFAOYSA-N
Compound name
3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

865
Patents

388.16342 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.17070 190.2
[M+Na]+ 411.15264 194.7
[M-H]- 387.15614 194.3
[M+NH4]+ 406.19724 198.8
[M+K]+ 427.12658 188.2
[M+H-H2O]+ 371.16068 186.1
[M+HCOO]- 433.16162 207.4
[M+CH3COO]- 447.17727 215.3
[M+Na-2H]- 409.13809 189.0
[M]+ 388.16287 191.4
[M]- 388.16397 191.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe