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

8
Patents

414.17908 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.186356 192.4
[M+Na]+ 437.168298 197.9
[M-H]- 413.171804 199.6
[M+NH4]+ 432.212903 195.6
[M+K]+ 453.142238 188.8
[M+H-H2O]+ 397.176340 188.0
[M+HCOO]- 459.177281 210.5
[M+CH3COO]- 473.192931 220.7
[M+Na-2H]- 435.153746 192.2
[M]+ 414.17853142 195.9
[M]- 414.17962858 195.9
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