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]+ 432.14418 202.3
[M+Na]+ 454.12612 210.6
[M-H]- 430.12962 209.5
[M+NH4]+ 449.17072 212.8
[M+K]+ 470.10006 206.3
[M+H-H2O]+ 414.13416 192.7
[M+HCOO]- 476.13510 219.6
[M+CH3COO]- 490.15075 234.3
[M+Na-2H]- 452.11157 202.4
[M]+ 431.13635 206.4
[M]- 431.13745 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