CID 510885

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

Structural Information

Molecular Formula
C29H25N3O6
SMILES
CC1=CC2=C(C=C1C)N=C3C(=CC(=CC3=N2)[C@H]4[C@H]([C@H]5CON=C5C6=CC7=C(C=C46)OCO7)C(=O)OC)OC
InChI
InChI=1S/C29H25N3O6/c1-13-5-19-20(6-14(13)2)31-28-21(30-19)7-15(8-24(28)34-3)25-16-9-22-23(37-12-36-22)10-17(16)27-18(11-38-32-27)26(25)29(33)35-4/h5-10,18,25-26H,11-12H2,1-4H3/t18-,25-,26+/m1/s1
InChIKey
OEKHNVWTSXLHPY-IHMJZKOGSA-N
Compound name
methyl (3aR,4R,5R)-5-(4-methoxy-7,8-dimethylphenazin-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

511.17435 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.18163 223.2
[M+Na]+ 534.16357 233.2
[M-H]- 510.16707 233.4
[M+NH4]+ 529.20817 229.6
[M+K]+ 550.13751 231.2
[M+H-H2O]+ 494.17161 213.1
[M+HCOO]- 556.17255 231.5
[M+CH3COO]- 570.18820 231.0
[M+Na-2H]- 532.14902 220.9
[M]+ 511.17380 232.2
[M]- 511.17490 232.2
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.