CID 453425

130292-73-8

Structural Information

Molecular Formula
C21H22N2O6
SMILES
CCC(C)(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/c1-6-21(2,3)11-7-10-14(24)8-12(19(26)28-4)22-17(10)16-15(25)9-13(20(27)29-5)23-18(11)16/h7-9H,6H2,1-5H3,(H,22,24)(H,23,25)
InChIKey
BTTDRUVUGZZDBO-UHFFFAOYSA-N
Compound name
dimethyl 6-(2-methylbutan-2-yl)-4,10-dioxo-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 193.3
[M+Na]+ 421.13702 203.3
[M-H]- 397.14052 194.5
[M+NH4]+ 416.18162 202.8
[M+K]+ 437.11096 198.9
[M+H-H2O]+ 381.14506 185.1
[M+HCOO]- 443.14600 206.8
[M+CH3COO]- 457.16165 221.3
[M+Na-2H]- 419.12247 196.5
[M]+ 398.14725 199.8
[M]- 398.14835 199.8
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