CID 453426

130292-74-9

Structural Information

Molecular Formula
C21H22N2O6
SMILES
CCCC(C)C1=C2C(=C3C(=C1)C(=O)C=C(N3)C(=O)OC)C(=O)C=C(N2)C(=O)OC
InChI
InChI=1S/C21H22N2O6/c1-5-6-10(2)11-7-12-15(24)8-13(20(26)28-3)23-19(12)17-16(25)9-14(21(27)29-4)22-18(11)17/h7-10H,5-6H2,1-4H3,(H,22,25)(H,23,24)
InChIKey
MVUNPZYBLKWFHW-UHFFFAOYSA-N
Compound name
dimethyl 4,10-dioxo-6-pentan-2-yl-1,7-dihydro-1,7-phenanthroline-2,8-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

398.1478 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.15508 191.7
[M+Na]+ 421.13702 201.1
[M-H]- 397.14052 192.7
[M+NH4]+ 416.18162 201.0
[M+K]+ 437.11096 196.6
[M+H-H2O]+ 381.14506 183.0
[M+HCOO]- 443.14600 205.9
[M+CH3COO]- 457.16165 221.8
[M+Na-2H]- 419.12247 192.7
[M]+ 398.14725 198.1
[M]- 398.14835 198.1
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

No patent data available for this compound.