CID 3070672

86781-09-1

Structural Information

Molecular Formula
C22H26N2O6
SMILES
CCCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCC3CC3)C)C
InChI
InChI=1S/C22H26N2O6/c1-4-10-29-21(25)18-13(2)23-14(3)19(22(26)30-12-15-8-9-15)20(18)16-6-5-7-17(11-16)24(27)28/h5-7,11,15,20,23H,4,8-10,12H2,1-3H3
InChIKey
RYNOIKBDZXRVBG-UHFFFAOYSA-N
Compound name
5-O-(cyclopropylmethyl) 3-O-propyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

414.17908 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.18636 198.5
[M+Na]+ 437.16830 211.5
[M+NH4]+ 432.21290 203.6
[M+K]+ 453.14224 209.9
[M-H]- 413.17180 208.9
[M+Na-2H]- 435.15375 204.8
[M]+ 414.17853 204.1
[M]- 414.17963 204.1
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