CID 66776557

Trimethyl 2,2':6',2''-terpyridine-4,4',4''-tricarboxylate

Structural Information

Molecular Formula
C21H17N3O6
SMILES
COC(=O)C1=CC(=NC=C1)C2=CC(=CC(=N2)C3=NC=CC(=C3)C(=O)OC)C(=O)OC
InChI
InChI=1S/C21H17N3O6/c1-28-19(25)12-4-6-22-15(8-12)17-10-14(21(27)30-3)11-18(24-17)16-9-13(5-7-23-16)20(26)29-2/h4-11H,1-3H3
InChIKey
YDXTYOYBYASPDS-UHFFFAOYSA-N
Compound name
methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

407.11172 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.118996 193.5
[M+Na]+ 430.100938 200.8
[M-H]- 406.104444 199.8
[M+NH4]+ 425.145543 199.1
[M+K]+ 446.074878 198.0
[M+H-H2O]+ 390.108980 181.4
[M+HCOO]- 452.109921 211.1
[M+CH3COO]- 466.125571 222.8
[M+Na-2H]- 428.086386 194.6
[M]+ 407.11117142 199.3
[M]- 407.11226858 199.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe