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]+ 389.17070 189.2
[M+Na]+ 411.15264 195.1
[M-H]- 387.15614 195.1
[M+NH4]+ 406.19724 198.9
[M+K]+ 427.12658 189.6
[M+H-H2O]+ 371.16068 185.1
[M+HCOO]- 433.16162 207.9
[M+CH3COO]- 447.17727 219.1
[M+Na-2H]- 409.13809 187.9
[M]+ 388.16287 192.7
[M]- 388.16397 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