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 188.1
[M+Na]+ 423.15264 194.1
[M-H]- 399.15614 195.5
[M+NH4]+ 418.19724 191.8
[M+K]+ 439.12658 185.1
[M+H-H2O]+ 383.16068 183.9
[M+HCOO]- 445.16162 206.5
[M+CH3COO]- 459.17727 217.9
[M+Na-2H]- 421.13809 188.4
[M]+ 400.16287 191.3
[M]- 400.16397 191.3
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