CID 3070671

86781-08-0

Structural Information

Molecular Formula
C21H24N2O6
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCC3CC3)C)C
InChI
InChI=1S/C21H24N2O6/c1-4-28-20(24)17-12(2)22-13(3)18(21(25)29-11-14-8-9-14)19(17)15-6-5-7-16(10-15)23(26)27/h5-7,10,14,19,22H,4,8-9,11H2,1-3H3
InChIKey
CPTAPSBUEKYLSW-UHFFFAOYSA-N
Compound name
5-O-(cyclopropylmethyl) 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

400.16342 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.17070 194.7
[M+Na]+ 423.15264 208.0
[M+NH4]+ 418.19724 199.9
[M+K]+ 439.12658 206.6
[M-H]- 399.15614 205.2
[M+Na-2H]- 421.13809 201.2
[M]+ 400.16287 200.3
[M]- 400.16397 200.3
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