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 194.0
[M+Na]+ 425.16830 199.5
[M-H]- 401.17180 199.7
[M+NH4]+ 420.21290 203.1
[M+K]+ 441.14224 193.7
[M+H-H2O]+ 385.17634 189.8
[M+HCOO]- 447.17728 212.4
[M+CH3COO]- 461.19293 222.0
[M+Na-2H]- 423.15375 192.2
[M]+ 402.17853 197.8
[M]- 402.17963 197.8
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