CID 85441

Methyl 3-(4-((1-amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthryl)oxy)-m-tolyl)propionate

Structural Information

Molecular Formula
C25H21NO6
SMILES
CC1=C(C=CC(=C1)CCC(=O)OC)OC2=C(C3=C(C(=C2)O)C(=O)C4=CC=CC=C4C3=O)N
InChI
InChI=1S/C25H21NO6/c1-13-11-14(8-10-20(28)31-2)7-9-18(13)32-19-12-17(27)21-22(23(19)26)25(30)16-6-4-3-5-15(16)24(21)29/h3-7,9,11-12,27H,8,10,26H2,1-2H3
InChIKey
DFCPUQBIQUKULF-UHFFFAOYSA-N
Compound name
methyl 3-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-3-methylphenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

10
Patents

431.1369 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.144176 202.3
[M+Na]+ 454.126118 210.6
[M-H]- 430.129624 209.5
[M+NH4]+ 449.170723 212.8
[M+K]+ 470.100058 206.3
[M+H-H2O]+ 414.134160 192.7
[M+HCOO]- 476.135101 219.6
[M+CH3COO]- 490.150751 234.3
[M+Na-2H]- 452.111566 202.4
[M]+ 431.13635142 206.4
[M]- 431.13744858 206.4
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