CID 510884

Methyl (4-methoxyphenazin-2-yl)[?]carboxylate

Structural Information

Molecular Formula
C27H21N3O6
SMILES
COC1=CC(=CC2=NC3=CC=CC=C3N=C12)[C@H]4[C@H]([C@H]5CON=C5C6=CC7=C(C=C46)OCO7)C(=O)OC
InChI
InChI=1S/C27H21N3O6/c1-32-22-8-13(7-19-26(22)29-18-6-4-3-5-17(18)28-19)23-14-9-20-21(35-12-34-20)10-15(14)25-16(11-36-30-25)24(23)27(31)33-2/h3-10,16,23-24H,11-12H2,1-2H3/t16-,23-,24+/m1/s1
InChIKey
HBBGXJQUCXGWAP-VILGCMSXSA-N
Compound name
methyl (3aR,4R,5R)-5-(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

483.14304 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.15032 209.6
[M+Na]+ 506.13226 219.0
[M-H]- 482.13576 219.5
[M+NH4]+ 501.17686 216.7
[M+K]+ 522.10620 217.3
[M+H-H2O]+ 466.14030 199.5
[M+HCOO]- 528.14124 218.9
[M+CH3COO]- 542.15689 218.0
[M+Na-2H]- 504.11771 209.9
[M]+ 483.14249 217.3
[M]- 483.14359 217.3
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

No patent data available for this compound.