CID 104132

Acetic acid, (4-((1-amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthracenyl)oxy)phenoxy)-, methyl ester

Structural Information

Molecular Formula
C23H17NO7
SMILES
COC(=O)COC1=CC=C(C=C1)OC2=C(C3=C(C(=C2)O)C(=O)C4=CC=CC=C4C3=O)N
InChI
InChI=1S/C23H17NO7/c1-29-18(26)11-30-12-6-8-13(9-7-12)31-17-10-16(25)19-20(21(17)24)23(28)15-5-3-2-4-14(15)22(19)27/h2-10,25H,11,24H2,1H3
InChIKey
ZESKQYXABHALKR-UHFFFAOYSA-N
Compound name
methyl 2-[4-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyphenoxy]acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

419.1005 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.10778 195.0
[M+Na]+ 442.08972 203.1
[M-H]- 418.09322 202.2
[M+NH4]+ 437.13432 205.6
[M+K]+ 458.06366 199.9
[M+H-H2O]+ 402.09776 185.3
[M+HCOO]- 464.09870 213.3
[M+CH3COO]- 478.11435 229.4
[M+Na-2H]- 440.07517 197.2
[M]+ 419.09995 199.5
[M]- 419.10105 199.5
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