CID 453424

1,7-phenanthroline-2,8-dicarboxylic acid, 1,4,7,10-tetrahydro-4,10-dioxo-6-pentyl-, dimethyl ester

Structural Information

Molecular Formula
C21H22N2O6
SMILES
CCCCCC1=CC2=C(C3=C1NC(=CC3=O)C(=O)OC)NC(=CC2=O)C(=O)OC
InChI
InChI=1S/C21H22N2O6/c1-4-5-6-7-11-8-12-15(24)9-13(20(26)28-2)23-19(12)17-16(25)10-14(21(27)29-3)22-18(11)17/h8-10H,4-7H2,1-3H3,(H,22,25)(H,23,24)
InChIKey
CXGTZNNUIZGZDC-UHFFFAOYSA-N
Compound name
dimethyl 4,10-dioxo-6-pentyl-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

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.15508 192.5
[M+Na]+ 421.13702 202.2
[M-H]- 397.14052 193.4
[M+NH4]+ 416.18162 201.9
[M+K]+ 437.11096 197.0
[M+H-H2O]+ 381.14506 183.5
[M+HCOO]- 443.14600 207.7
[M+CH3COO]- 457.16165 220.8
[M+Na-2H]- 419.12247 194.5
[M]+ 398.14725 199.4
[M]- 398.14835 199.4
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