CID 3039506

50698-14-1

Structural Information

Molecular Formula
C21H26N2O6
SMILES
CCOC(=O)C1=C(N(C(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC(C)C)C)C)C
InChI
InChI=1S/C21H26N2O6/c1-7-28-20(24)17-13(4)22(6)14(5)18(21(25)29-12(2)3)19(17)15-9-8-10-16(11-15)23(26)27/h8-12,19H,7H2,1-6H3
InChIKey
JVEDSTHJIRQFLR-UHFFFAOYSA-N
Compound name
3-O-ethyl 5-O-propan-2-yl 1,2,6-trimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

402.17908 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.18636 193.7
[M+Na]+ 425.16830 205.7
[M+NH4]+ 420.21290 197.7
[M+K]+ 441.14224 204.1
[M-H]- 401.17180 196.1
[M+Na-2H]- 423.15375 196.8
[M]+ 402.17853 195.8
[M]- 402.17963 195.8
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