CID 3039505

50698-13-0

Structural Information

Molecular Formula
C20H24N2O6
SMILES
CC1=C(C(C(=C(N1C)C)C(=O)OC(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C20H24N2O6/c1-11(2)28-20(24)17-13(4)21(5)12(3)16(19(23)27-6)18(17)14-8-7-9-15(10-14)22(25)26/h7-11,18H,1-6H3
InChIKey
LSEHFIJWPIWAGJ-UHFFFAOYSA-N
Compound name
3-O-methyl 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

388.16342 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.170696 189.2
[M+Na]+ 411.152638 195.1
[M-H]- 387.156144 195.1
[M+NH4]+ 406.197243 198.9
[M+K]+ 427.126578 189.6
[M+H-H2O]+ 371.160680 185.1
[M+HCOO]- 433.161621 207.9
[M+CH3COO]- 447.177271 219.1
[M+Na-2H]- 409.138086 187.9
[M]+ 388.16287142 192.7
[M]- 388.16396858 192.7
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