CID 510886

Methyl (7,8-dichloro-4-methoxy-phenazin-2-yl)[?]carboxylate

Structural Information

Molecular Formula
C27H19Cl2N3O6
SMILES
COC1=CC(=CC2=NC3=CC(=C(C=C3N=C12)Cl)Cl)[C@H]4[C@H]([C@H]5CON=C5C6=CC7=C(C=C46)OCO7)C(=O)OC
InChI
InChI=1S/C27H19Cl2N3O6/c1-34-22-4-11(3-19-26(22)31-18-8-16(29)15(28)7-17(18)30-19)23-12-5-20-21(37-10-36-20)6-13(12)25-14(9-38-32-25)24(23)27(33)35-2/h3-8,14,23-24H,9-10H2,1-2H3/t14-,23-,24+/m1/s1
InChIKey
UHKXGFRTTZDAFQ-OGUJYRPASA-N
Compound name
methyl (3aR,4R,5R)-5-(7,8-dichloro-4-methoxyphenazin-2-yl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

551.06506 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.07234 225.6
[M+Na]+ 574.05428 237.4
[M-H]- 550.05778 234.9
[M+NH4]+ 569.09888 232.0
[M+K]+ 590.02822 235.0
[M+H-H2O]+ 534.06232 216.0
[M+HCOO]- 596.06326 225.4
[M+CH3COO]- 610.07891 233.2
[M+Na-2H]- 572.03973 223.2
[M]+ 551.06451 238.0
[M]- 551.06561 238.0
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

No patent data available for this compound.