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 192.4
[M+Na]+ 437.16830 197.9
[M-H]- 413.17180 199.6
[M+NH4]+ 432.21290 195.6
[M+K]+ 453.14224 188.8
[M+H-H2O]+ 397.17634 188.0
[M+HCOO]- 459.17728 210.5
[M+CH3COO]- 473.19293 220.7
[M+Na-2H]- 435.15375 192.2
[M]+ 414.17853 195.9
[M]- 414.17963 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